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APOLLO-ZINC00165084

 MMsINC code: MMs00047631
Type: Neutral
Formula: C11H13NO
SMILES:   O=C1CCCCC1c1ncccc1
InChI:   InChI=1/C11H13NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h3-4,6,8-9H,1-2,5,7H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -1.47012  SlogP: 2.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114265  Sterimol/B1: 2.4163  Sterimol/B2: 2.67948  Sterimol/B3: 3.82333
  Sterimol/B4: 4.60723  Sterimol/L: 11.9957 
 
 Surface and Volume Properties
  Accessible surface: 374.217  Positive charged surface: 262.23  Negative charged surface: 111.987  Volume: 179.75
  Hydrophobic surface: 335.476  Hydrophilic surface: 38.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.