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PUBCHEM-ZINC01998718

 MMsINC code: MMs02841160
Type: Neutral
Formula: C12H19NO
SMILES:   OC(C(NCCC)C)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-3-9-13-10(2)12(14)11-7-5-4-6-8-11/h4-8,10,12-14H,3,9H2,1-2H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.77903  SlogP: 2.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188212  Sterimol/B1: 2.65001  Sterimol/B2: 3.07003  Sterimol/B3: 3.87752
  Sterimol/B4: 6.98288  Sterimol/L: 11.4618 
 
 Surface and Volume Properties
  Accessible surface: 428.321  Positive charged surface: 289.623  Negative charged surface: 138.698  Volume: 215.625
  Hydrophobic surface: 347.723  Hydrophilic surface: 80.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02841161
PUBCHEM-ZINC01998718