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NCID-ZINC05103696

MMsINC code: MMs02440049

Type: Ionized
Formula: C25H38O6-2
SMILES:   O(C(=O)C)C1CC2CCC3C(CCC(CC(C(=O)[O-])C)(C)C3CCC(=O)[O-])C2(C
C1)C
InChI:   InChI=1/C25H40O6/c1-15(23(29)30)14-24(3)11-10-21-19(20(24)7-8-22(27)28)6-5-17-13-18(31-16(2)26)9-12-25(17,21)4/h15,17-21H,5-14H2,1-4H3,(H,27,28)(H,29,30)/p-2/t15-,17+,18+,19-,20+,21-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.573 g/mol  logS: -7.05618  SlogP: 2.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15663  Sterimol/B1: 2.53898  Sterimol/B2: 3.91657  Sterimol/B3: 6.33597
  Sterimol/B4: 9.0498  Sterimol/L: 17.3257 
 
 Surface and Volume Properties
  Accessible surface: 685.235  Positive charged surface: 423.175  Negative charged surface: 262.06  Volume: 436.875
  Hydrophobic surface: 429.344  Hydrophilic surface: 255.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 8
 
 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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MMs02440048
NCID-ZINC05103696