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NCID-ZINC04530816

 MMsINC code: MMs02389955
Type: Neutral
Formula: C14H19NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)c2ccccc2)C1OC
InChI:   InChI=1/C14H19NO6/c1-20-14-10(12(18)11(17)9(7-16)21-14)15-13(19)8-5-3-2-4-6-8/h2-6,9-12,14,16-18H,7H2,1H3,(H,15,19)/t9-,10+,11+,12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.307 g/mol  logS: -1.23824  SlogP: -1.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254596  Sterimol/B1: 2.36439  Sterimol/B2: 3.52587  Sterimol/B3: 5.38439
  Sterimol/B4: 7.48689  Sterimol/L: 13.7118 
 
 Surface and Volume Properties
  Accessible surface: 522.095  Positive charged surface: 376.675  Negative charged surface: 145.421  Volume: 270.375
  Hydrophobic surface: 376.417  Hydrophilic surface: 145.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.