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NCID-ZINC04802495

 MMsINC code: MMs02407558
Type: Ionized
Formula: C25H29O7-
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)/p-1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.5 g/mol  logS: -8.44799  SlogP: 3.26487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.36121  Sterimol/B1: 2.47237  Sterimol/B2: 3.63065  Sterimol/B3: 8.22443
  Sterimol/B4: 8.84145  Sterimol/L: 15.8223 
 
 Surface and Volume Properties
  Accessible surface: 684.52  Positive charged surface: 433.065  Negative charged surface: 251.455  Volume: 425.375
  Hydrophobic surface: 446.653  Hydrophilic surface: 237.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02407557
NCID-ZINC04802495