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PUBCHEM-ZINC05440564

 MMsINC code: MMs03269748
Type: Neutral
Formula: C15H24O3
SMILES:   OC(=O)C=1CCC(CC=1)C(CC(=O)CC(C)C)C
InChI:   InChI=1/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -3.40275  SlogP: 3.4389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057184  Sterimol/B1: 1.969  Sterimol/B2: 3.68084  Sterimol/B3: 4.57719
  Sterimol/B4: 4.68673  Sterimol/L: 16.5761 
 
 Surface and Volume Properties
  Accessible surface: 507.413  Positive charged surface: 358.94  Negative charged surface: 148.474  Volume: 267.125
  Hydrophobic surface: 330.057  Hydrophilic surface: 177.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03269749
PUBCHEM-ZINC05440564