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ASINEX-ZINC00259006

 MMsINC code: MMs00101376
Type: Neutral
Formula: C9H11NO2
SMILES:   O1c2cc(ccc2OC1)CCN
InChI:   InChI=1/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.06637  SlogP: 0.91647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594726  Sterimol/B1: 2.61  Sterimol/B2: 2.68652  Sterimol/B3: 2.85343
  Sterimol/B4: 4.85388  Sterimol/L: 12.3518 
 
 Surface and Volume Properties
  Accessible surface: 362.12  Positive charged surface: 262.816  Negative charged surface: 99.3041  Volume: 159.625
  Hydrophobic surface: 238.491  Hydrophilic surface: 123.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00101377
ASINEX-ZINC00259006