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NCID-ZINC04994810

 MMsINC code: MMs02425808
Type: Neutral
Formula: C13H20O5
SMILES:   O=C1CCCCC1(CCOC(=O)C)C(OCC)=O
InChI:   InChI=1/C13H20O5/c1-3-17-12(16)13(8-9-18-10(2)14)7-5-4-6-11(13)15/h3-9H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.298 g/mol  logS: -1.85513  SlogP: 1.6322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16676  Sterimol/B1: 2.42745  Sterimol/B2: 3.57928  Sterimol/B3: 4.19305
  Sterimol/B4: 8.57203  Sterimol/L: 12.118 
 
 Surface and Volume Properties
  Accessible surface: 487.456  Positive charged surface: 330.523  Negative charged surface: 156.934  Volume: 246.25
  Hydrophobic surface: 372.405  Hydrophilic surface: 115.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.