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NCID-ZINC04353699

 MMsINC code: MMs02383910
Type: Neutral
Formula: C12H16N2O4
SMILES:   OC(C(O)C(O)CO)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C12H16N2O4/c1-6-2-3-7-8(4-6)14-12(13-7)11(18)10(17)9(16)5-15/h2-4,9-11,15-18H,5H2,1H3,(H,13,14)/t9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -1.27372  SlogP: -0.28568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443072  Sterimol/B1: 2.47894  Sterimol/B2: 3.14507  Sterimol/B3: 3.40389
  Sterimol/B4: 5.67975  Sterimol/L: 15.4872 
 
 Surface and Volume Properties
  Accessible surface: 475.823  Positive charged surface: 313.687  Negative charged surface: 162.136  Volume: 232.375
  Hydrophobic surface: 289.714  Hydrophilic surface: 186.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.