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NCID-ZINC04900012

 MMsINC code: MMs02414659
Type: Neutral
Formula: C15H18O4
SMILES:   O1C2C(CCC(C)C3(O)C=CC(=O)C23C)C(=C)C1=O
InChI:   InChI=1/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -2.10749  SlogP: 1.3904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.28605  Sterimol/B1: 2.33023  Sterimol/B2: 2.85647  Sterimol/B3: 4.93966
  Sterimol/B4: 6.89212  Sterimol/L: 11.3069 
 
 Surface and Volume Properties
  Accessible surface: 422.398  Positive charged surface: 245.679  Negative charged surface: 176.718  Volume: 246.125
  Hydrophobic surface: 234.325  Hydrophilic surface: 188.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.