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PUBCHEM-ZINC06385325

 MMsINC code: MMs03699556
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C)c1ccccc1CC(O)CNCC
InChI:   InChI=1/C12H19NO2/c1-3-13-9-11(14)8-10-6-4-5-7-12(10)15-2/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)=48.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.3619  SlogP: 1.20807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660812  Sterimol/B1: 2.13265  Sterimol/B2: 4.16923  Sterimol/B3: 4.88696
  Sterimol/B4: 4.94838  Sterimol/L: 14.5671 
 
 Surface and Volume Properties
  Accessible surface: 459.978  Positive charged surface: 344.829  Negative charged surface: 115.148  Volume: 223.125
  Hydrophobic surface: 389.662  Hydrophilic surface: 70.316
 
 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


MMs03699557
PUBCHEM-ZINC06385325