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NCID-ZINC04715043

 MMsINC code: MMs02395983
Type: Neutral
Formula: C21H30O5
SMILES:   OC1(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)C(C(=O)CC(C)C)=C1O
InChI:   InChI=1/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23,25-26H,8,10-11H2,1-6H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=118.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -4.83634  SlogP: 4.2522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155588  Sterimol/B1: 2.44323  Sterimol/B2: 4.72676  Sterimol/B3: 5.6384
  Sterimol/B4: 6.27893  Sterimol/L: 15.1013 
 
 Surface and Volume Properties
  Accessible surface: 609.056  Positive charged surface: 405.079  Negative charged surface: 203.977  Volume: 369.625
  Hydrophobic surface: 440.207  Hydrophilic surface: 168.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.