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NCID-ZINC05566658

 MMsINC code: MMs02475562
Type: Neutral
Formula: C15H23N3O6
SMILES:   OC(=O)C1CCC(N(N=O)C(=O)NC2CCC(CC2)C(O)=O)CC1
InChI:   InChI=1/C15H23N3O6/c19-13(20)9-1-5-11(6-2-9)16-15(23)18(17-24)12-7-3-10(4-8-12)14(21)22/h9-12H,1-8H2,(H,16,23)(H,19,20)(H,21,22)/t9-,10-,11-,12-

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Potential Energy
Epot(MMFF94)=26.8103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.364 g/mol  logS: -1.45416  SlogP: 1.9662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476364  Sterimol/B1: 2.79996  Sterimol/B2: 2.88575  Sterimol/B3: 4.28849
  Sterimol/B4: 4.85061  Sterimol/L: 19.0739 
 
 Surface and Volume Properties
  Accessible surface: 568.166  Positive charged surface: 373.353  Negative charged surface: 194.813  Volume: 300.625
  Hydrophobic surface: 351.353  Hydrophilic surface: 216.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02475563
NCID-ZINC05566658