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AURORAFEINCHEMIE-ZINC03851378

 MMsINC code: MMs00457373
Type: Ionized
Formula: C21H35O4-
SMILES:   O(C=O)C1(CCC2C(CCCC2(C)C)(C)C1CCC(CC(=O)[O-])C)C
InChI:   InChI=1/C21H36O4/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/h14-17H,6-13H2,1-5H3,(H,23,24)/p-1/t15-,16-,17+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.507 g/mol  logS: -6.64459  SlogP: 3.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120181  Sterimol/B1: 2.90331  Sterimol/B2: 3.32313  Sterimol/B3: 4.21821
  Sterimol/B4: 8.1565  Sterimol/L: 16.5989 
 
 Surface and Volume Properties
  Accessible surface: 598.258  Positive charged surface: 395.819  Negative charged surface: 202.439  Volume: 372.125
  Hydrophobic surface: 374.616  Hydrophilic surface: 223.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs00457372
AURORAFEINCHEMIE-ZINC03851378