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PUBCHEM-ZINC00395730

 MMsINC code: MMs02673205
Type: Neutral
Formula: C17H24O3
SMILES:   O(C(C)C)c1ccc(cc1)C1CC(CCC1)CC(O)=O
InChI:   InChI=1/C17H24O3/c1-12(2)20-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(18)19/h6-9,12-13,15H,3-5,10-11H2,1-2H3,(H,18,19)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -4.47653  SlogP: 4.2223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606093  Sterimol/B1: 2.44217  Sterimol/B2: 3.09376  Sterimol/B3: 4.61641
  Sterimol/B4: 6.13505  Sterimol/L: 17.6197 
 
 Surface and Volume Properties
  Accessible surface: 541.654  Positive charged surface: 374.571  Negative charged surface: 167.083  Volume: 288
  Hydrophobic surface: 403.894  Hydrophilic surface: 137.76
 
 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


MMs02673206
PUBCHEM-ZINC00395730