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PUBCHEM-ZINC01077416

 MMsINC code: MMs02765236
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2903 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: 0.0858764  Sterimol/B1: 2.7681  Sterimol/B2: 3.3841  Sterimol/B3: 4.22558
  Sterimol/B4: 7.82393  Sterimol/L: 15.5536 
 
 Surface and Volume Properties
  Accessible surface: 538.148  Positive charged surface: 377.519  Negative charged surface: 160.629  Volume: 278.625
  Hydrophobic surface: 396.495  Hydrophilic surface: 141.653
 
 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.