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LOPAC-ZINC03995575

 MMsINC code: MMs02126135
Type: Neutral
Formula: C10H15NO4
SMILES:   OC(=O)C1NCC(C(C)=C)C1CC(O)=O
InChI:   InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -0.35281  SlogP: 0.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242812  Sterimol/B1: 1.969  Sterimol/B2: 3.58695  Sterimol/B3: 4.80874
  Sterimol/B4: 5.32768  Sterimol/L: 10.7521 
 
 Surface and Volume Properties
  Accessible surface: 384.194  Positive charged surface: 250.151  Negative charged surface: 134.043  Volume: 194.375
  Hydrophobic surface: 175.026  Hydrophilic surface: 209.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02126136
LOPAC-ZINC03995575