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PUBCHEM-ZINC04530920

 MMsINC code: MMs03129735
Type: Neutral
Formula: C15H19NO6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC=O)C1OC
InChI:   InChI=1/C15H19NO6/c1-19-15-11(16-8-17)12(18)13-10(21-15)7-20-14(22-13)9-5-3-2-4-6-9/h2-6,8,10-15,18H,7H2,1H3,(H,16,17)/t10-,11-,12-,13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.318 g/mol  logS: -1.85445  SlogP: 0.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966916  Sterimol/B1: 2.51938  Sterimol/B2: 2.57449  Sterimol/B3: 5.13791
  Sterimol/B4: 6.60756  Sterimol/L: 15.4507 
 
 Surface and Volume Properties
  Accessible surface: 530.158  Positive charged surface: 377.508  Negative charged surface: 152.65  Volume: 279.875
  Hydrophobic surface: 397.315  Hydrophilic surface: 132.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.