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NCID-ZINC04896768

MMsINC code: MMs02413810

Type: Ionized
Formula: C24H35O4-
SMILES:   OC1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(C)C(=O)C=C3C2(CC1)C
InChI:   InChI=1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h13-19,25H,4-12H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.54 g/mol  logS: -5.70905  SlogP: 3.2715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103709  Sterimol/B1: 2.35263  Sterimol/B2: 4.17131  Sterimol/B3: 4.43131
  Sterimol/B4: 6.67307  Sterimol/L: 18.6281 
 
 Surface and Volume Properties
  Accessible surface: 610.758  Positive charged surface: 415.678  Negative charged surface: 195.08  Volume: 398.25
  Hydrophobic surface: 411.672  Hydrophilic surface: 199.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02413809
NCID-ZINC04896768