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PUBCHEM-ZINC06260346

 MMsINC code: MMs03644852
Type: Neutral
Formula: C17H28N2O5
SMILES:   O1CCNC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(CO)C
InChI:   InChI=1/C17H28N2O5/c1-13(12-20)19-15(21)11-14-7-5-3-2-4-6-8-16(22)24-10-9-18-17(14)23/h3,5,13-14,20H,2,4,6-12H2,1H3,(H,18,23)(H,19,21)/b5-3+/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=53.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.42 g/mol  logS: -1.43778  SlogP: 0.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182606  Sterimol/B1: 3.9666  Sterimol/B2: 4.34534  Sterimol/B3: 4.81792
  Sterimol/B4: 7.10872  Sterimol/L: 14.6536 
 
 Surface and Volume Properties
  Accessible surface: 578.764  Positive charged surface: 439.943  Negative charged surface: 138.821  Volume: 333.625
  Hydrophobic surface: 401.403  Hydrophilic surface: 177.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.