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CHEMDIV-ZINC05058751

 MMsINC code: MMs00985932
Type: Neutral
Formula: C21H27NO3
SMILES:   O1C2(CCC(CC2)C)C(C(=O)NCCc2ccc(cc2)C)=C(C)C1=O
InChI:   InChI=1/C21H27NO3/c1-14-4-6-17(7-5-14)10-13-22-19(23)18-16(3)20(24)25-21(18)11-8-15(2)9-12-21/h4-7,15H,8-13H2,1-3H3,(H,22,23)/t15-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -5.14213  SlogP: 3.47589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712194  Sterimol/B1: 3.62185  Sterimol/B2: 3.62928  Sterimol/B3: 5.51652
  Sterimol/B4: 6.5565  Sterimol/L: 17.0059 
 
 Surface and Volume Properties
  Accessible surface: 631.686  Positive charged surface: 411.847  Negative charged surface: 219.839  Volume: 349.25
  Hydrophobic surface: 529.582  Hydrophilic surface: 102.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.