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NCID-ZINC05664614

 MMsINC code: MMs02485273
Type: Neutral
Formula: C20H26O5
SMILES:   O1CC(=CC1=O)CCC1(C2C3(C(=CCC2)C(OC3)=O)CC(O)C1C)C
InChI:   InChI=1/C20H26O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,8,12,15-16,21H,3,5-7,9-11H2,1-2H3/t12-,15-,16+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -3.84248  SlogP: 2.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167907  Sterimol/B1: 2.46194  Sterimol/B2: 3.40235  Sterimol/B3: 5.18701
  Sterimol/B4: 7.10253  Sterimol/L: 16.0386 
 
 Surface and Volume Properties
  Accessible surface: 540.919  Positive charged surface: 331.305  Negative charged surface: 209.614  Volume: 328.625
  Hydrophobic surface: 294.659  Hydrophilic surface: 246.26
 
 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.