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NCID-ZINC05566605

 MMsINC code: MMs02475530
Type: Neutral
Formula: C10H16N2O5
SMILES:   O1C(CO)C(O)C(O)C1N1CC=CCNC1=O
InChI:   InChI=1/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7+,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.247 g/mol  logS: 0.28241  SlogP: -1.9932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100773  Sterimol/B1: 2.46486  Sterimol/B2: 3.9921  Sterimol/B3: 4.05828
  Sterimol/B4: 4.26151  Sterimol/L: 12.3472 
 
 Surface and Volume Properties
  Accessible surface: 431.377  Positive charged surface: 335.804  Negative charged surface: 95.5724  Volume: 213.875
  Hydrophobic surface: 197.573  Hydrophilic surface: 233.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.