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PUBCHEM-ZINC04823977

 MMsINC code: MMs03175609
Type: Neutral
Formula: C11H17NO2
SMILES:   OC(C(N(C)C)CO)c1ccccc1
InChI:   InChI=1/C11H17NO2/c1-12(2)10(8-13)11(14)9-6-4-3-5-7-9/h3-7,10-11,13-14H,8H2,1-2H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -0.85125  SlogP: 0.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215233  Sterimol/B1: 2.8524  Sterimol/B2: 2.92286  Sterimol/B3: 4.5749
  Sterimol/B4: 4.9608  Sterimol/L: 11.3234 
 
 Surface and Volume Properties
  Accessible surface: 401.47  Positive charged surface: 303.313  Negative charged surface: 98.1573  Volume: 204
  Hydrophobic surface: 341.937  Hydrophilic surface: 59.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03175610
PUBCHEM-ZINC04823977