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PUBCHEM-ZINC06037985

 MMsINC code: MMs03508069
Type: Neutral
Formula: C19H28O4
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2O)C)C=CC1C
InChI:   InChI=1/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15-,16-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.429 g/mol  logS: -2.69092  SlogP: 2.5985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20908  Sterimol/B1: 2.39503  Sterimol/B2: 3.96575  Sterimol/B3: 4.79848
  Sterimol/B4: 7.90649  Sterimol/L: 13.2552 
 
 Surface and Volume Properties
  Accessible surface: 534.665  Positive charged surface: 387.245  Negative charged surface: 147.42  Volume: 314.875
  Hydrophobic surface: 342.407  Hydrophilic surface: 192.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.