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NCID-ZINC04802495

 MMsINC code: MMs02407557
Type: Neutral
Formula: C25H30O7
SMILES:   O1c2c(C3(C(=CC(=O)C=C3OC)CCCCC)C1=O)c(CCCCC)c(C(O)=O)c(O)c2
InChI:   InChI=1/C25H30O7/c1-4-6-8-10-15-12-16(26)13-20(31-3)25(15)22-17(11-9-7-5-2)21(23(28)29)18(27)14-19(22)32-24(25)30/h12-14,27H,4-11H2,1-3H3,(H,28,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.508 g/mol  logS: -8.18754  SlogP: 4.59957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303271  Sterimol/B1: 3.08832  Sterimol/B2: 3.41969  Sterimol/B3: 7.50586
  Sterimol/B4: 8.57678  Sterimol/L: 15.6734 
 
 Surface and Volume Properties
  Accessible surface: 678.091  Positive charged surface: 442.478  Negative charged surface: 235.613  Volume: 421.25
  Hydrophobic surface: 419.325  Hydrophilic surface: 258.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02407558
NCID-ZINC04802495