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PUBCHEM-ZINC00113374

 MMsINC code: MMs02633360
Type: Neutral
Formula: C21H28O4
SMILES:   OC1C2C(C3CCC(C(=O)CO)C3(C1)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h7-9,14-17,19,22,24H,3-6,10-11H2,1-2H3/t14-,15-,16-,17-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -4.25627  SlogP: 2.4427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237472  Sterimol/B1: 2.20405  Sterimol/B2: 4.5816  Sterimol/B3: 5.03997
  Sterimol/B4: 6.14893  Sterimol/L: 14.0007 
 
 Surface and Volume Properties
  Accessible surface: 517.884  Positive charged surface: 336.933  Negative charged surface: 180.95  Volume: 334.125
  Hydrophobic surface: 328.041  Hydrophilic surface: 189.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.