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NCID-ZINC05618478

 MMsINC code: MMs02480876
Type: Ionized
Formula: C14H20NO7-
SMILES:   O1C2(C(OCC)=O)C(NC(CC1=O)C2[O-])C(OC(C)(C)C)=O
InChI:   InChI=1/C14H20NO7/c1-5-20-12(19)14-9(11(18)22-13(2,3)4)15-7(10(14)17)6-8(16)21-14/h7,9-10,15H,5-6H2,1-4H3/q-1/t7-,9-,10+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=74.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.314 g/mol  logS: -1.93941  SlogP: -0.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18246  Sterimol/B1: 2.1287  Sterimol/B2: 3.49394  Sterimol/B3: 4.42051
  Sterimol/B4: 8.85382  Sterimol/L: 12.5461 
 
 Surface and Volume Properties
  Accessible surface: 507.73  Positive charged surface: 320.129  Negative charged surface: 187.601  Volume: 281.125
  Hydrophobic surface: 292.75  Hydrophilic surface: 214.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02480875
NCID-ZINC05618478