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PUBCHEM-ZINC05561342

 MMsINC code: MMs03307369
Type: Neutral
Formula: C15H23NO
SMILES:   Oc1cc(ccc1)C1(CN(CC1C)C)CCC
InChI:   InChI=1/C15H23NO/c1-4-8-15(11-16(3)10-12(15)2)13-6-5-7-14(17)9-13/h5-7,9,12,17H,4,8,10-11H2,1-3H3/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.615  SlogP: 3.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.443869  Sterimol/B1: 2.04739  Sterimol/B2: 4.19997  Sterimol/B3: 4.52597
  Sterimol/B4: 8.1561  Sterimol/L: 11.8123 
 
 Surface and Volume Properties
  Accessible surface: 466.424  Positive charged surface: 355.991  Negative charged surface: 110.433  Volume: 254.5
  Hydrophobic surface: 372.749  Hydrophilic surface: 93.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03307370
PUBCHEM-ZINC05561342