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FDA-ZINC03831601

MMsINC code: MMs01727480

Type: Ionized
Formula: C24H39O4-
SMILES:   OC1C2C3CCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
InChI:   InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19-,20-,22-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.572 g/mol  logS: -6.5243  SlogP: 3.1432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796189  Sterimol/B1: 2.12592  Sterimol/B2: 3.34214  Sterimol/B3: 4.10404
  Sterimol/B4: 6.98282  Sterimol/L: 19.7761 
 
 Surface and Volume Properties
  Accessible surface: 624.195  Positive charged surface: 437.878  Negative charged surface: 186.317  Volume: 407.375
  Hydrophobic surface: 408.771  Hydrophilic surface: 215.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 10
 
 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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MMs01727479
FDA-ZINC03831601