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ASINEX-ZINC00386025

 MMsINC code: MMs00128011
Type: Neutral
Formula: C16H19NO4
SMILES:   O1c2c(C3CC1(NC(=O)C3C(OC(C)C)=O)C)cccc2
InChI:   InChI=1/C16H19NO4/c1-9(2)20-15(19)13-11-8-16(3,17-14(13)18)21-12-7-5-4-6-10(11)12/h4-7,9,11,13H,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)=38.1313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -3.21911  SlogP: 1.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104253  Sterimol/B1: 3.11301  Sterimol/B2: 3.67501  Sterimol/B3: 4.72331
  Sterimol/B4: 6.89842  Sterimol/L: 14.4436 
 
 Surface and Volume Properties
  Accessible surface: 517.881  Positive charged surface: 329.155  Negative charged surface: 188.726  Volume: 271.875
  Hydrophobic surface: 376.039  Hydrophilic surface: 141.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.