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NCID-ZINC00579312

MMsINC code: MMs02217443

Type: Neutral
Formula: C11H15NO
SMILES:   O=C(NC(C)C)c1cc(ccc1)C
InChI:   InChI=1/C11H15NO/c1-8(2)12-11(13)10-6-4-5-9(3)7-10/h4-8H,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -2.65935  SlogP: 2.13322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527497  Sterimol/B1: 2.49728  Sterimol/B2: 3.03324  Sterimol/B3: 3.43305
  Sterimol/B4: 5.56019  Sterimol/L: 13.1293 
 
 Surface and Volume Properties
  Accessible surface: 413.072  Positive charged surface: 255.976  Negative charged surface: 157.097  Volume: 192.75
  Hydrophobic surface: 336.548  Hydrophilic surface: 76.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.