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ACROSORGANICS-ZINC00154811

 MMsINC code: MMs00005001
Type: Neutral
Formula: C9H11NO
SMILES:   OC1Cc2c(cccc2)C1N
InChI:   InChI=1/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -1.03113  SlogP: 0.69887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943865  Sterimol/B1: 2.80316  Sterimol/B2: 3.23863  Sterimol/B3: 3.3184
  Sterimol/B4: 4.47788  Sterimol/L: 10.2201 
 
 Surface and Volume Properties
  Accessible surface: 339.68  Positive charged surface: 229.385  Negative charged surface: 110.295  Volume: 151.625
  Hydrophobic surface: 241.662  Hydrophilic surface: 98.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00005002
ACROSORGANICS-ZINC00154811