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BACHEM-ZINC04899629

 MMsINC code: MMs00485123
Type: Neutral
Formula: C24H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1C2C(CC1C(O)=O)CCCC2
InChI:   InChI=1/C24H25NO4/c26-23(27)22-13-15-7-1-6-12-21(15)25(22)24(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,15,20-22H,1,6-7,12-14H2,(H,26,27)/t15-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -5.6788  SlogP: 4.6532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731997  Sterimol/B1: 3.26458  Sterimol/B2: 3.46012  Sterimol/B3: 4.11196
  Sterimol/B4: 7.59763  Sterimol/L: 17.3444 
 
 Surface and Volume Properties
  Accessible surface: 621.032  Positive charged surface: 394.89  Negative charged surface: 216.128  Volume: 375.5
  Hydrophobic surface: 542.2  Hydrophilic surface: 78.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00485124
BACHEM-ZINC04899629