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AURORAFEINCHEMIE-ZINC04712463

 MMsINC code: MMs00470326
Type: Ionized
Formula: C21H33O4-
SMILES:   O(C=O)C1(CCC2C(CCCC2(C)C)(C)C1CC\C(=C/C(=O)[O-])\C)C
InChI:   InChI=1/C21H34O4/c1-15(13-18(23)24)7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,5)25-14-22/h13-14,16-17H,6-12H2,1-5H3,(H,23,24)/p-1/b15-13+/t16-,17+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.491 g/mol  logS: -6.56205  SlogP: 3.6371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147474  Sterimol/B1: 2.56334  Sterimol/B2: 3.20289  Sterimol/B3: 5.23906
  Sterimol/B4: 7.95489  Sterimol/L: 15.8784 
 
 Surface and Volume Properties
  Accessible surface: 591.239  Positive charged surface: 376.42  Negative charged surface: 214.819  Volume: 369.125
  Hydrophobic surface: 369.363  Hydrophilic surface: 221.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00470325
AURORAFEINCHEMIE-ZINC04712463