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NCID-ZINC01733346

 MMsINC code: MMs02355845
Type: Neutral
Formula: C9H13NO2
SMILES:   Oc1ccc(cc1CO)CCN
InChI:   InChI=1/C9H13NO2/c10-4-3-7-1-2-9(12)8(5-7)6-11/h1-2,5,11-12H,3-4,6,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.52034  SlogP: 0.65207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640088  Sterimol/B1: 2.64774  Sterimol/B2: 2.84186  Sterimol/B3: 2.84239
  Sterimol/B4: 6.41207  Sterimol/L: 11.3807 
 
 Surface and Volume Properties
  Accessible surface: 377.545  Positive charged surface: 276.174  Negative charged surface: 101.371  Volume: 168.625
  Hydrophobic surface: 211.772  Hydrophilic surface: 165.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02355846
NCID-ZINC01733346