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NCID-ZINC04886928

 MMsINC code: MMs02412343
Type: Neutral
Formula: C13H22O6
SMILES:   O1CCCC1COC(=O)C(OC(OCCCC)=O)C
InChI:   InChI=1/C13H22O6/c1-3-4-7-17-13(15)19-10(2)12(14)18-9-11-6-5-8-16-11/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.313 g/mol  logS: -2.55013  SlogP: 2.0504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352154  Sterimol/B1: 2.66121  Sterimol/B2: 3.1433  Sterimol/B3: 4.01802
  Sterimol/B4: 5.34356  Sterimol/L: 20.0977 
 
 Surface and Volume Properties
  Accessible surface: 573.013  Positive charged surface: 426.713  Negative charged surface: 146.3  Volume: 267
  Hydrophobic surface: 430.4  Hydrophilic surface: 142.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.