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NCID-ZINC04655281

 MMsINC code: MMs02392536
Type: Neutral
Formula: C9H9NO
SMILES:   ON=C1Cc2c(C1)cccc2
InChI:   InChI=1/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.75035  SlogP: 1.61534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273446  Sterimol/B1: 2.37662  Sterimol/B2: 2.37925  Sterimol/B3: 3.39567
  Sterimol/B4: 4.45122  Sterimol/L: 11.642 
 
 Surface and Volume Properties
  Accessible surface: 340.774  Positive charged surface: 213.27  Negative charged surface: 127.504  Volume: 148
  Hydrophobic surface: 254.614  Hydrophilic surface: 86.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.