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NCID-ZINC01433370

 MMsINC code: MMs02218593
Type: Neutral
Formula: C7H9NO
SMILES:   Oc1c(cccc1N)C
InChI:   InChI=1/C7H9NO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.90428  SlogP: 1.28282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324389  Sterimol/B1: 2.11086  Sterimol/B2: 2.50275  Sterimol/B3: 3.36745
  Sterimol/B4: 5.06349  Sterimol/L: 9.26063 
 
 Surface and Volume Properties
  Accessible surface: 303.382  Positive charged surface: 197.889  Negative charged surface: 105.493  Volume: 126
  Hydrophobic surface: 208.233  Hydrophilic surface: 95.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.