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CHEMBRIDGE-ZINC02932793

 MMsINC code: MMs00742320
Type: Neutral
Formula: C12H19NO2
SMILES:   O(CCNCCO)c1cccc(C)c1C
InChI:   InChI=1/C12H19NO2/c1-10-4-3-5-12(11(10)2)15-9-7-13-6-8-14/h3-5,13-14H,6-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.63405  SlogP: 1.26414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073228  Sterimol/B1: 2.38521  Sterimol/B2: 3.52392  Sterimol/B3: 3.71541
  Sterimol/B4: 5.92156  Sterimol/L: 14.1567 
 
 Surface and Volume Properties
  Accessible surface: 472.918  Positive charged surface: 350.326  Negative charged surface: 122.593  Volume: 223.625
  Hydrophobic surface: 410.299  Hydrophilic surface: 62.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00742321
CHEMBRIDGE-ZINC02932793