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CHEMBLOCK-ZINC01422311

 MMsINC code: MMs00519034
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C(=O)C(n1cccc1)C(C)C)C
InChI:   InChI=1/C10H15NO2/c1-8(2)9(10(12)13-3)11-6-4-5-7-11/h4-9H,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.86103  SlogP: 1.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169481  Sterimol/B1: 2.349  Sterimol/B2: 3.26458  Sterimol/B3: 3.76661
  Sterimol/B4: 6.50365  Sterimol/L: 11.6387 
 
 Surface and Volume Properties
  Accessible surface: 393.203  Positive charged surface: 270.461  Negative charged surface: 122.742  Volume: 190.375
  Hydrophobic surface: 309.679  Hydrophilic surface: 83.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.