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PUBCHEM-ZINC03612888

 MMsINC code: MMs03022214
Type: Neutral
Formula: C14H23NO
SMILES:   O(Cc1ccc(cc1)C)CCN(CC)CC
InChI:   InChI=1/C14H23NO/c1-4-15(5-2)10-11-16-12-14-8-6-13(3)7-9-14/h6-9H,4-5,10-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.52731  SlogP: 3.11982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886751  Sterimol/B1: 2.90013  Sterimol/B2: 3.85168  Sterimol/B3: 4.17361
  Sterimol/B4: 5.2783  Sterimol/L: 14.9788 
 
 Surface and Volume Properties
  Accessible surface: 513.907  Positive charged surface: 372.931  Negative charged surface: 140.976  Volume: 254.375
  Hydrophobic surface: 461.348  Hydrophilic surface: 52.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03022215
PUBCHEM-ZINC03612888