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NCID-ZINC00388907

 MMsINC code: MMs02214637
Type: Neutral
Formula: C8H15NO3
SMILES:   O(C(=O)C(NC(=O)C)C(C)C)C
InChI:   InChI=1/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.90939  SlogP: 0.3201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169035  Sterimol/B1: 1.969  Sterimol/B2: 3.0895  Sterimol/B3: 4.62503
  Sterimol/B4: 5.57636  Sterimol/L: 11.8746 
 
 Surface and Volume Properties
  Accessible surface: 381.386  Positive charged surface: 275.335  Negative charged surface: 106.051  Volume: 173.375
  Hydrophobic surface: 275.699  Hydrophilic surface: 105.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.