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PUBCHEM-ZINC02045317

 MMsINC code: MMs02864651
Type: Neutral
Formula: C11H17NO
SMILES:   OCC(N(C)C)Cc1ccccc1
InChI:   InChI=1/C11H17NO/c1-12(2)11(9-13)8-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.11526  SlogP: 1.15157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121565  Sterimol/B1: 2.38005  Sterimol/B2: 4.07968  Sterimol/B3: 4.10541
  Sterimol/B4: 4.23614  Sterimol/L: 12.3202 
 
 Surface and Volume Properties
  Accessible surface: 398.337  Positive charged surface: 301.142  Negative charged surface: 97.1944  Volume: 198
  Hydrophobic surface: 356.719  Hydrophilic surface: 41.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02864652
PUBCHEM-ZINC02045317