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PUBCHEM-ZINC06201641

 MMsINC code: MMs03609177
Type: Ionized
Formula: C22H29O5-
SMILES:   O(C(=O)CCC(=O)[O-])C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/p-1/t15-,16+,17+,18+,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.469 g/mol  logS: -4.57969  SlogP: 2.5701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802439  Sterimol/B1: 1.99167  Sterimol/B2: 4.05967  Sterimol/B3: 5.37435
  Sterimol/B4: 5.8264  Sterimol/L: 19.4697 
 
 Surface and Volume Properties
  Accessible surface: 616.618  Positive charged surface: 416.355  Negative charged surface: 200.262  Volume: 362.875
  Hydrophobic surface: 427.75  Hydrophilic surface: 188.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 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:


MMs03609176
PUBCHEM-ZINC06201641