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NCID-ZINC01604317

 MMsINC code: MMs02256815
Type: Neutral
Formula: C11H17NO2
SMILES:   O(C)c1ccc(cc1)CC(NOC)C
InChI:   InChI=1/C11H17NO2/c1-9(12-14-3)8-10-4-6-11(13-2)7-5-10/h4-7,9,12H,8H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.63743  SlogP: 1.77717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0623535  Sterimol/B1: 2.5118  Sterimol/B2: 2.64765  Sterimol/B3: 3.3298
  Sterimol/B4: 6.21128  Sterimol/L: 12.735 
 
 Surface and Volume Properties
  Accessible surface: 428.604  Positive charged surface: 331.635  Negative charged surface: 96.9684  Volume: 209.375
  Hydrophobic surface: 382.808  Hydrophilic surface: 45.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.