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ASINEX-ZINC04197937

 MMsINC code: MMs00317401
Type: Neutral
Formula: C17H24O4
SMILES:   OC=1CC(CC(=O)C=1CC1C(=O)CC(CC1=O)(C)C)(C)C
InChI:   InChI=1/C17H24O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h10,20H,5-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.70226  SlogP: 3.1521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129463  Sterimol/B1: 2.8778  Sterimol/B2: 3.59657  Sterimol/B3: 4.23107
  Sterimol/B4: 5.47473  Sterimol/L: 14.3951 
 
 Surface and Volume Properties
  Accessible surface: 497.658  Positive charged surface: 316.944  Negative charged surface: 180.715  Volume: 286.5
  Hydrophobic surface: 332.444  Hydrophilic surface: 165.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00317402
ASINEX-ZINC04197937