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IBS-ZINC02252324

MMsINC code: MMs01815596

Type: Ionized
Formula: C15H18O5-2
SMILES:   O(CCCC)c1ccc(cc1)CC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C15H20O5/c1-2-3-8-20-13-6-4-11(5-7-13)9-12(15(18)19)10-14(16)17/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)(H,18,19)/p-2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.304 g/mol  logS: -2.66547  SlogP: -0.08593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726763  Sterimol/B1: 3.6995  Sterimol/B2: 4.17441  Sterimol/B3: 4.23737
  Sterimol/B4: 4.26097  Sterimol/L: 17.2084 
 
 Surface and Volume Properties
  Accessible surface: 540.437  Positive charged surface: 310.286  Negative charged surface: 230.151  Volume: 271.75
  Hydrophobic surface: 344.296  Hydrophilic surface: 196.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs01815595
IBS-ZINC02252324