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NCID-ZINC01856354

 MMsINC code: MMs02372063
Type: Neutral
Formula: C21H28O4
SMILES:   O(C)c1c2c(C3(C(CC2)C(C)=C(CC3)C(O)=O)C)c(O)cc1C(C)C
InChI:   InChI=1/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -4.84568  SlogP: 4.53917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860666  Sterimol/B1: 3.22217  Sterimol/B2: 3.57217  Sterimol/B3: 4.45324
  Sterimol/B4: 6.33755  Sterimol/L: 16.1384 
 
 Surface and Volume Properties
  Accessible surface: 566.765  Positive charged surface: 394.207  Negative charged surface: 172.559  Volume: 343.625
  Hydrophobic surface: 392.268  Hydrophilic surface: 174.497
 
 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


MMs02372064
NCID-ZINC01856354