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PUBCHEM-ZINC05821623

 MMsINC code: MMs03400666
Type: Neutral
Formula: C14H22N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(=O)N=C1OCCCC
InChI:   InChI=1/C14H22N2O5/c1-3-4-5-20-14-15-13(19)9(2)7-16(14)12-6-10(18)11(8-17)21-12/h7,10-12,17-18H,3-6,8H2,1-2H3/t10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -1.66748  SlogP: 0.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956692  Sterimol/B1: 2.93002  Sterimol/B2: 4.15796  Sterimol/B3: 4.31404
  Sterimol/B4: 8.05986  Sterimol/L: 15.2165 
 
 Surface and Volume Properties
  Accessible surface: 567.704  Positive charged surface: 410.719  Negative charged surface: 156.986  Volume: 283.5
  Hydrophobic surface: 370.673  Hydrophilic surface: 197.031
 
 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.