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ACROSORGANICS-ZINC00156640

 MMsINC code: MMs00005469
Type: Neutral
Formula: C10H13NO
SMILES:   Oc1ccccc1N1CCCC1
InChI:   InChI=1/C10H13NO/c12-10-6-2-1-5-9(10)11-7-3-4-8-11/h1-2,5-6,12H,3-4,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.50272  SlogP: 1.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150077  Sterimol/B1: 2.52056  Sterimol/B2: 3.19979  Sterimol/B3: 3.78645
  Sterimol/B4: 5.79861  Sterimol/L: 10.8671 
 
 Surface and Volume Properties
  Accessible surface: 367.672  Positive charged surface: 260.285  Negative charged surface: 107.387  Volume: 170.375
  Hydrophobic surface: 302.969  Hydrophilic surface: 64.703
 
 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.