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CHEMBRIDGE-ZINC04837928

 MMsINC code: MMs00796635
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C)c1ccc(cc1)CNC(CC)CO
InChI:   InChI=1/C12H19NO2/c1-3-11(9-14)13-8-10-4-6-12(15-2)7-5-10/h4-7,11,13-14H,3,8-9H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.5022  SlogP: 1.8221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638397  Sterimol/B1: 2.93162  Sterimol/B2: 2.96487  Sterimol/B3: 3.86796
  Sterimol/B4: 4.80395  Sterimol/L: 15.1433 
 
 Surface and Volume Properties
  Accessible surface: 465.623  Positive charged surface: 349.459  Negative charged surface: 116.163  Volume: 225.25
  Hydrophobic surface: 371.909  Hydrophilic surface: 93.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00796636
CHEMBRIDGE-ZINC04837928