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PUBCHEM-ZINC05764484

 MMsINC code: MMs03378002
Type: Neutral
Formula: C18H25NO2
SMILES:   OC1CCC2C3CC(N)c4cc(O)ccc4C3CCC12C
InChI:   InChI=1/C18H25NO2/c1-18-7-6-12-11-3-2-10(20)8-14(11)16(19)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,20-21H,4-7,9,19H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -2.90793  SlogP: 3.162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106742  Sterimol/B1: 2.03825  Sterimol/B2: 3.78003  Sterimol/B3: 5.03173
  Sterimol/B4: 5.17646  Sterimol/L: 14.6477 
 
 Surface and Volume Properties
  Accessible surface: 492.342  Positive charged surface: 361.692  Negative charged surface: 130.65  Volume: 288.75
  Hydrophobic surface: 335.74  Hydrophilic surface: 156.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03378003
PUBCHEM-ZINC05764484