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ASINEX-ZINC04904130

 MMsINC code: MMs00400235
Type: Ionized
Formula: C18H25O4-
SMILES:   O1CCC(CC1(C)C)C(Cc1ccccc1OC)CC(=O)[O-]
InChI:   InChI=1/C18H26O4/c1-18(2)12-14(8-9-22-18)15(11-17(19)20)10-13-6-4-5-7-16(13)21-3/h4-7,14-15H,8-12H2,1-3H3,(H,19,20)/p-1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.394 g/mol  logS: -3.1106  SlogP: 2.19907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153899  Sterimol/B1: 2.42445  Sterimol/B2: 4.02186  Sterimol/B3: 5.68405
  Sterimol/B4: 7.02023  Sterimol/L: 14.6505 
 
 Surface and Volume Properties
  Accessible surface: 548.922  Positive charged surface: 370.822  Negative charged surface: 178.101  Volume: 313.875
  Hydrophobic surface: 424.916  Hydrophilic surface: 124.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00400234
ASINEX-ZINC04904130