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PUBCHEM-ZINC02000991

 MMsINC code: MMs02843272
Type: Neutral
Formula: C14H19NO
SMILES:   Oc1cc(ccc1)C12CC(N(C1)C)CCC2
InChI:   InChI=1/C14H19NO/c1-15-10-14(7-3-5-12(15)9-14)11-4-2-6-13(16)8-11/h2,4,6,8,12,16H,3,5,7,9-10H2,1H3/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -1.80973  SlogP: 2.518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152194  Sterimol/B1: 2.21533  Sterimol/B2: 2.84545  Sterimol/B3: 4.87084
  Sterimol/B4: 4.94619  Sterimol/L: 12.1561 
 
 Surface and Volume Properties
  Accessible surface: 420.262  Positive charged surface: 308.734  Negative charged surface: 111.528  Volume: 225.125
  Hydrophobic surface: 364.137  Hydrophilic surface: 56.125
 
 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


MMs02843273
PUBCHEM-ZINC02000991