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PUBCHEM-ZINC03643230

 MMsINC code: MMs03032140
Type: Neutral
Formula: C12H19NO
SMILES:   O(C)c1ccc(cc1)CC(NCC)C
InChI:   InChI=1/C12H19NO/c1-4-13-10(2)9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.89165  SlogP: 2.23567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119622  Sterimol/B1: 2.14206  Sterimol/B2: 2.87221  Sterimol/B3: 3.92817
  Sterimol/B4: 6.92735  Sterimol/L: 12.7897 
 
 Surface and Volume Properties
  Accessible surface: 442.453  Positive charged surface: 327.379  Negative charged surface: 115.074  Volume: 217.5
  Hydrophobic surface: 383.294  Hydrophilic surface: 59.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03032141
PUBCHEM-ZINC03643230