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SPECS-ZINC04381142

 MMsINC code: MMs03938465
Type: Neutral
Formula: C23H33NO2
SMILES:   O(CCNC(=O)C12CC3CC(C1)CC(C2)C3)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C23H33NO2/c1-15(2)20-5-4-16(3)8-21(20)26-7-6-24-22(25)23-12-17-9-18(13-23)11-19(10-17)14-23/h4-5,8,15,17-19H,6-7,9-14H2,1-3H3,(H,24,25)/t17-,18+,19-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.522 g/mol  logS: -6.67053  SlogP: 4.82982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110956  Sterimol/B1: 2.29701  Sterimol/B2: 2.76463  Sterimol/B3: 5.55654
  Sterimol/B4: 7.80043  Sterimol/L: 16.0467 
 
 Surface and Volume Properties
  Accessible surface: 649.917  Positive charged surface: 482.788  Negative charged surface: 167.129  Volume: 374.625
  Hydrophobic surface: 585.301  Hydrophilic surface: 64.616
 
 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.