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NCID-ZINC04962980

 MMsINC code: MMs02419598
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(=O)C(N)CC1CC=CC=C1
InChI:   InChI=1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-4,7-8H,5-6,10H2,(H,11,12)/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.59184  SlogP: 0.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257496  Sterimol/B1: 2.26723  Sterimol/B2: 2.74799  Sterimol/B3: 4.55229
  Sterimol/B4: 5.03728  Sterimol/L: 10.0838 
 
 Surface and Volume Properties
  Accessible surface: 367.746  Positive charged surface: 243.07  Negative charged surface: 124.676  Volume: 168
  Hydrophobic surface: 201.315  Hydrophilic surface: 166.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.