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AURORAFEINCHEMIE-ZINC04041531

 MMsINC code: MMs00464046
Type: Neutral
Formula: C23H31NO3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C23H31NO3/c1-15-5-4-10-23(2)12-21-18(11-20(15)23)19(22(25)27-21)14-24-13-16-6-8-17(26-3)9-7-16/h6-9,18-21,24H,1,4-5,10-14H2,2-3H3/t18-,19-,20+,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.97336  SlogP: 4.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584868  Sterimol/B1: 2.336  Sterimol/B2: 3.45755  Sterimol/B3: 5.46426
  Sterimol/B4: 5.67833  Sterimol/L: 20.3532 
 
 Surface and Volume Properties
  Accessible surface: 643.402  Positive charged surface: 463.688  Negative charged surface: 179.715  Volume: 374.875
  Hydrophobic surface: 528.964  Hydrophilic surface: 114.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00464047
AURORAFEINCHEMIE-ZINC04041531