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PUBCHEM-ZINC06272830

 MMsINC code: MMs03651705
Type: Neutral
Formula: C26H36O5
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(C=C(OC(=O)C)CC1)=C(C3)C)C)C(
=O)C
InChI:   InChI=1/C26H36O5/c1-15-13-20-21(24(5)10-7-19(14-23(15)24)30-17(3)28)8-11-25(6)22(20)9-12-26(25,16(2)27)31-18(4)29/h14,20-22H,7-13H2,1-6H3/t20-,21-,22-,24-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.569 g/mol  logS: -5.80005  SlogP: 5.2871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169751  Sterimol/B1: 2.06844  Sterimol/B2: 3.12375  Sterimol/B3: 6.44696
  Sterimol/B4: 7.03325  Sterimol/L: 17.7764 
 
 Surface and Volume Properties
  Accessible surface: 662.151  Positive charged surface: 430.028  Negative charged surface: 232.123  Volume: 424
  Hydrophobic surface: 545.771  Hydrophilic surface: 116.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.