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PUBCHEM-ZINC06482284

 MMsINC code: MMs03758638
Type: Ionized
Formula: C16H27N2O8+
SMILES:   O(C(=O)C(N1CC[NH+](CC1)C(CC(OC)=O)C(OC)=O)CC(OC)=O)C
InChI:   InChI=1/C16H26N2O8/c1-23-13(19)9-11(15(21)25-3)17-5-7-18(8-6-17)12(16(22)26-4)10-14(20)24-2/h11-12H,5-10H2,1-4H3/p+1/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.398 g/mol  logS: -0.90729  SlogP: -2.6037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135596  Sterimol/B1: 1.969  Sterimol/B2: 2.71722  Sterimol/B3: 5.48814
  Sterimol/B4: 9.99085  Sterimol/L: 14.9913 
 
 Surface and Volume Properties
  Accessible surface: 657.764  Positive charged surface: 555.82  Negative charged surface: 101.944  Volume: 348.75
  Hydrophobic surface: 531.874  Hydrophilic surface: 125.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03758637
PUBCHEM-ZINC06482284