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ASINEX-ZINC00237309

 MMsINC code: MMs00096126
Type: Tautomer
Formula: C18H19NO6
SMILES:   O1CCCC1CN1C(C(C(=O)C)C(=O)C1=O)c1cc2OCOc2cc1
InChI:   InChI=1/C18H19NO6/c1-10(20)15-16(11-4-5-13-14(7-11)25-9-24-13)19(18(22)17(15)21)8-12-3-2-6-23-12/h4-5,7,12,15-16H,2-3,6,8-9H2,1H3/t12-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.351 g/mol  logS: -2.65052  SlogP: 1.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171882  Sterimol/B1: 3.26521  Sterimol/B2: 4.20177  Sterimol/B3: 4.28787
  Sterimol/B4: 7.84284  Sterimol/L: 12.8009 
 
 Surface and Volume Properties
  Accessible surface: 535.555  Positive charged surface: 368.837  Negative charged surface: 166.718  Volume: 306.625
  Hydrophobic surface: 375.899  Hydrophilic surface: 159.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00096125
ASINEX-ZINC00237309