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PUBCHEM-ZINC00394414

MMsINC code: MMs02672703

Type: Neutral
Formula: C10H11NO
SMILES:   O=C(N)C1CCc2c1cccc2
InChI:   InChI=1/C10H11NO/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2,(H2,11,12)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.204 g/mol  logS: -2.27212  SlogP: 1.20167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16269  Sterimol/B1: 2.61712  Sterimol/B2: 3.41836  Sterimol/B3: 3.90394
  Sterimol/B4: 4.50503  Sterimol/L: 9.99811 
 
 Surface and Volume Properties
  Accessible surface: 351.202  Positive charged surface: 218.996  Negative charged surface: 132.205  Volume: 164
  Hydrophobic surface: 259.343  Hydrophilic surface: 91.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.