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NCID-ZINC02020039

 MMsINC code: MMs02377493
Type: Neutral
Formula: C12H16N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(CC=C)C(=O)NC1=O
InChI:   InChI=1/C12H16N2O5/c1-2-3-7-5-14(12(18)13-11(7)17)10-4-8(16)9(6-15)19-10/h2,5,8-10,15-16H,1,3-4,6H2,(H,13,17,18)/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -1.2906  SlogP: -0.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605663  Sterimol/B1: 2.89003  Sterimol/B2: 3.39238  Sterimol/B3: 3.88401
  Sterimol/B4: 6.33188  Sterimol/L: 13.729 
 
 Surface and Volume Properties
  Accessible surface: 486.394  Positive charged surface: 329.166  Negative charged surface: 157.228  Volume: 239.625
  Hydrophobic surface: 229.872  Hydrophilic surface: 256.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.