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PUBCHEM-ZINC03920505

 MMsINC code: MMs03084605
Type: Ionized
Formula: C17H25N2O7-
SMILES:   O1C(C(=O)NC(C(CC)C)C(=O)N2CCCC2C(=O)[O-])C1C(OCC)=O
InChI:   InChI=1/C17H26N2O7/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=54.0266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.394 g/mol  logS: -2.91119  SlogP: -1.4113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222347  Sterimol/B1: 2.40793  Sterimol/B2: 4.86072  Sterimol/B3: 6.30697
  Sterimol/B4: 7.14259  Sterimol/L: 14.9778 
 
 Surface and Volume Properties
  Accessible surface: 609.22  Positive charged surface: 391.425  Negative charged surface: 217.795  Volume: 344.875
  Hydrophobic surface: 380.302  Hydrophilic surface: 228.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03084604
PUBCHEM-ZINC03920505