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NCID-ZINC01689363

 MMsINC code: MMs02321884
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C)c1ccc(cc1)CC(NO)C
InChI:   InChI=1/C10H15NO2/c1-8(11-12)7-9-3-5-10(13-2)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.29225  SlogP: 1.60497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614181  Sterimol/B1: 2.67589  Sterimol/B2: 2.81936  Sterimol/B3: 3.23726
  Sterimol/B4: 5.00984  Sterimol/L: 13.0027 
 
 Surface and Volume Properties
  Accessible surface: 396.009  Positive charged surface: 285.973  Negative charged surface: 110.036  Volume: 188.75
  Hydrophobic surface: 300.759  Hydrophilic surface: 95.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.