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PUBCHEM-ZINC02572326

 MMsINC code: MMs02903120
Type: Neutral
Formula: C21H28O4
SMILES:   O1c2c(C3C(CCC(=C3)C(O)=O)C1(C)C)c(O)cc(c2)CCCCC
InChI:   InChI=1/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -5.14107  SlogP: 4.80047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836122  Sterimol/B1: 2.61615  Sterimol/B2: 5.02027  Sterimol/B3: 5.56509
  Sterimol/B4: 5.91824  Sterimol/L: 17.0033 
 
 Surface and Volume Properties
  Accessible surface: 618.542  Positive charged surface: 432.426  Negative charged surface: 186.116  Volume: 345.625
  Hydrophobic surface: 418.758  Hydrophilic surface: 199.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02903121
PUBCHEM-ZINC02572326