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NCID-ZINC01726626

 MMsINC code: MMs02350338
Type: Neutral
Formula: C9H13NO
SMILES:   Oc1cccc(N(C)C)c1C
InChI:   InChI=1/C9H13NO/c1-7-8(10(2)3)5-4-6-9(7)11/h4-6,11H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7991 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: 0.191969  Sterimol/B1: 1.969  Sterimol/B2: 3.41666  Sterimol/B3: 3.72013
  Sterimol/B4: 6.82849  Sterimol/L: 9.82545 
 
 Surface and Volume Properties
  Accessible surface: 349.905  Positive charged surface: 264.403  Negative charged surface: 85.5022  Volume: 162.5
  Hydrophobic surface: 305.737  Hydrophilic surface: 44.168
 
 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.