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OAKWOOD-ZINC04267075

 MMsINC code: MMs02550573
Type: Neutral
Formula: C8H13NO3
SMILES:   O(C(=O)C(N=C=O)C(CC)C)C
InChI:   InChI=1/C8H13NO3/c1-4-6(2)7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -1.14547  SlogP: 0.9099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10122  Sterimol/B1: 2.76008  Sterimol/B2: 2.87823  Sterimol/B3: 3.354
  Sterimol/B4: 6.80342  Sterimol/L: 11.3964 
 
 Surface and Volume Properties
  Accessible surface: 379.902  Positive charged surface: 258.618  Negative charged surface: 121.284  Volume: 171.375
  Hydrophobic surface: 219.499  Hydrophilic surface: 160.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.