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NCID-ZINC01683364

 MMsINC code: MMs02316974
Type: Neutral
Formula: C9H13NO
SMILES:   Oc1cc(C)c(N(C)C)cc1
InChI:   InChI=1/C9H13NO/c1-7-6-8(11)4-5-9(7)10(2)3/h4-6,11H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.11081  SlogP: 1.76662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182449  Sterimol/B1: 2.11701  Sterimol/B2: 3.51415  Sterimol/B3: 3.63187
  Sterimol/B4: 6.53995  Sterimol/L: 10.4518 
 
 Surface and Volume Properties
  Accessible surface: 354.374  Positive charged surface: 267.106  Negative charged surface: 87.2678  Volume: 163.125
  Hydrophobic surface: 303.072  Hydrophilic surface: 51.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.