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CHEMBRIDGE-ZINC00250145

 MMsINC code: MMs00598247
Type: Neutral
Formula: C14H17NO5
SMILES:   O=C1c2c([nH]c(C(OC)=O)c2C)CC(C)C1C(OC)=O
InChI:   InChI=1/C14H17NO5/c1-6-5-8-10(12(16)9(6)13(17)19-3)7(2)11(15-8)14(18)20-4/h6,9,15H,5H2,1-4H3/t6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.292 g/mol  logS: -2.04656  SlogP: 1.27379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209512  Sterimol/B1: 2.26538  Sterimol/B2: 4.20435  Sterimol/B3: 5.8197
  Sterimol/B4: 6.28699  Sterimol/L: 13.5279 
 
 Surface and Volume Properties
  Accessible surface: 499.232  Positive charged surface: 376.543  Negative charged surface: 122.69  Volume: 256.125
  Hydrophobic surface: 360.71  Hydrophilic surface: 138.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.