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ASINEX-ZINC04488737

 MMsINC code: MMs00342567
Type: Neutral
Formula: C16H21NO6
SMILES:   O=C1c2c([nH]c(C(OCCOC)=O)c2C)CC(C)C1C(OC)=O
InChI:   InChI=1/C16H21NO6/c1-8-7-10-12(14(18)11(8)15(19)22-4)9(2)13(17-10)16(20)23-6-5-21-3/h8,11,17H,5-7H2,1-4H3/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.345 g/mol  logS: -2.1892  SlogP: 1.29039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173839  Sterimol/B1: 2.30411  Sterimol/B2: 4.1965  Sterimol/B3: 6.2783
  Sterimol/B4: 7.56996  Sterimol/L: 15.2448 
 
 Surface and Volume Properties
  Accessible surface: 587.815  Positive charged surface: 460.753  Negative charged surface: 127.062  Volume: 300.5
  Hydrophobic surface: 445.464  Hydrophilic surface: 142.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.