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IFLAB-ZINC04243210

 MMsINC code: MMs02028368
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C1NC2CC1CC2
InChI:   InChI=1/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.33264  SlogP: 0.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313054  Sterimol/B1: 2.11315  Sterimol/B2: 3.22968  Sterimol/B3: 3.55252
  Sterimol/B4: 4.90674  Sterimol/L: 9.84342 
 
 Surface and Volume Properties
  Accessible surface: 309.094  Positive charged surface: 220.137  Negative charged surface: 88.9573  Volume: 137.75
  Hydrophobic surface: 192.617  Hydrophilic surface: 116.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.