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AURORAFEINCHEMIE-ZINC04041179

 MMsINC code: MMs00464010
Type: Neutral
Formula: C27H37NO3
SMILES:   O1C2C(C(CN3CCC(CC3)Cc3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C27H37NO3/c1-18-7-6-10-21-16-23-24(25(29)27(18,21)2)22(26(30)31-23)17-28-13-11-20(12-14-28)15-19-8-4-3-5-9-19/h3-5,8-10,18,20,22-25,29H,6-7,11-17H2,1-2H3/t18-,22+,23+,24+,25-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -4.52808  SlogP: 4.22607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10606  Sterimol/B1: 2.12696  Sterimol/B2: 3.49478  Sterimol/B3: 6.28274
  Sterimol/B4: 7.44641  Sterimol/L: 17.06 
 
 Surface and Volume Properties
  Accessible surface: 685.356  Positive charged surface: 477.872  Negative charged surface: 207.484  Volume: 434.125
  Hydrophobic surface: 554.669  Hydrophilic surface: 130.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00464011
AURORAFEINCHEMIE-ZINC04041179