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CHEMBRIDGE-ZINC03866363

 MMsINC code: MMs00755142
Type: Neutral
Formula: C21H27NO3
SMILES:   OC(=O)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)Cc1ccccc1
InChI:   InChI=1/C21H27NO3/c23-19(22-18(20(24)25)9-14-4-2-1-3-5-14)13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,15-18H,6-13H2,(H,22,23)(H,24,25)/t15-,16+,17-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -6.12831  SlogP: 3.40497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128339  Sterimol/B1: 2.54539  Sterimol/B2: 3.64911  Sterimol/B3: 4.18513
  Sterimol/B4: 9.14498  Sterimol/L: 14.2235 
 
 Surface and Volume Properties
  Accessible surface: 587.728  Positive charged surface: 407.59  Negative charged surface: 180.139  Volume: 336.5
  Hydrophobic surface: 488.076  Hydrophilic surface: 99.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00755143
CHEMBRIDGE-ZINC03866363