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PUBCHEM-ZINC06412313

 MMsINC code: MMs03715516
Type: Neutral
Formula: C14H22N2O5
SMILES:   O1C(CCC1N1C=C(COC(CC)C)C(=O)NC1=O)CO
InChI:   InChI=1/C14H22N2O5/c1-3-9(2)20-8-10-6-16(14(19)15-13(10)18)12-5-4-11(7-17)21-12/h6,9,11-12,17H,3-5,7-8H2,1-2H3,(H,15,18,19)/t9-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -1.68869  SlogP: 0.7346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106375  Sterimol/B1: 2.2603  Sterimol/B2: 2.55727  Sterimol/B3: 5.40609
  Sterimol/B4: 7.48701  Sterimol/L: 15.1717 
 
 Surface and Volume Properties
  Accessible surface: 549.173  Positive charged surface: 395.515  Negative charged surface: 153.658  Volume: 281.75
  Hydrophobic surface: 340.817  Hydrophilic surface: 208.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.