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ASINEX-ZINC02004453

 MMsINC code: MMs00260484
Type: Neutral
Formula: C8H11NO
SMILES:   OCc1ccc(cc1)CN
InChI:   InChI=1/C8H11NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,5-6,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.82082  SlogP: 1.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630697  Sterimol/B1: 2.42481  Sterimol/B2: 2.47474  Sterimol/B3: 3.039
  Sterimol/B4: 4.82465  Sterimol/L: 11.6611 
 
 Surface and Volume Properties
  Accessible surface: 341.327  Positive charged surface: 241.655  Negative charged surface: 99.6727  Volume: 145.5
  Hydrophobic surface: 204.184  Hydrophilic surface: 137.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00260485
ASINEX-ZINC02004453