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CHEMBRIDGE-ZINC04196281

 MMsINC code: MMs00765827
Type: Neutral
Formula: C16H19NO5
SMILES:   O1c2c(C3CC1(NC(=O)C3C(OCC)=O)C)cc(OC)cc2
InChI:   InChI=1/C16H19NO5/c1-4-21-15(19)13-11-8-16(2,17-14(13)18)22-12-6-5-9(20-3)7-10(11)12/h5-7,11,13H,4,8H2,1-3H3,(H,17,18)/t11-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.33 g/mol  logS: -2.94228  SlogP: 1.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119427  Sterimol/B1: 2.53789  Sterimol/B2: 3.22705  Sterimol/B3: 4.56085
  Sterimol/B4: 8.90206  Sterimol/L: 13.1652 
 
 Surface and Volume Properties
  Accessible surface: 517.714  Positive charged surface: 367.648  Negative charged surface: 150.066  Volume: 279.875
  Hydrophobic surface: 382.974  Hydrophilic surface: 134.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.