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PUBCHEM-ZINC02033804

 MMsINC code: MMs02860204
Type: Neutral
Formula: C11H17NO
SMILES:   O(C(CN(C)C)c1ccccc1)C
InChI:   InChI=1/C11H17NO/c1-12(2)9-11(13-3)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.39897  SlogP: 2.0312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206555  Sterimol/B1: 2.43009  Sterimol/B2: 3.28383  Sterimol/B3: 4.78809
  Sterimol/B4: 5.37963  Sterimol/L: 12.3028 
 
 Surface and Volume Properties
  Accessible surface: 410.791  Positive charged surface: 322.9  Negative charged surface: 87.8906  Volume: 200.875
  Hydrophobic surface: 407.006  Hydrophilic surface: 3.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02860205
PUBCHEM-ZINC02033804