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NCID-ZINC05064226

 MMsINC code: MMs02435634
Type: Neutral
Formula: C20H26O3
SMILES:   o1c2C3CCC4(C(CCC=C4C)C3(CCc2cc1)C(OC)=O)C
InChI:   InChI=1/C20H26O3/c1-13-5-4-6-16-19(13,2)10-8-15-17-14(9-12-23-17)7-11-20(15,16)18(21)22-3/h5,9,12,15-16H,4,6-8,10-11H2,1-3H3/t15-,16-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -4.69385  SlogP: 4.62517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368491  Sterimol/B1: 2.22963  Sterimol/B2: 4.12566  Sterimol/B3: 5.50237
  Sterimol/B4: 6.23705  Sterimol/L: 12.2484 
 
 Surface and Volume Properties
  Accessible surface: 485.124  Positive charged surface: 350.321  Negative charged surface: 134.803  Volume: 305.5
  Hydrophobic surface: 451.221  Hydrophilic surface: 33.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.