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ACROSORGANICS-ZINC02568111

 MMsINC code: MMs00014551
Type: Neutral
Formula: C10H11NO
SMILES:   O=C=Nc1ccccc1CCC
InChI:   InChI=1/C10H11NO/c1-2-5-9-6-3-4-7-10(9)11-8-12/h3-4,6-7H,2,5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.204 g/mol  logS: -2.5061  SlogP: 2.60637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.071498  Sterimol/B1: 2.47608  Sterimol/B2: 3.07361  Sterimol/B3: 4.46144
  Sterimol/B4: 5.49571  Sterimol/L: 11.0208 
 
 Surface and Volume Properties
  Accessible surface: 370.678  Positive charged surface: 226.828  Negative charged surface: 143.849  Volume: 170.125
  Hydrophobic surface: 267.246  Hydrophilic surface: 103.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.