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PUBCHEM-ZINC05750978

 MMsINC code: MMs03370504
Type: Neutral
Formula: C27H34O3
SMILES:   O(C(=O)Cc1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C27H34O3/c1-26-14-12-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)30-25(29)16-18-6-4-3-5-7-18/h3-7,17,21-24H,8-16H2,1-2H3/t21-,22+,23+,24+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.566 g/mol  logS: -6.90415  SlogP: 5.67277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164525  Sterimol/B1: 2.28042  Sterimol/B2: 2.50249  Sterimol/B3: 5.83755
  Sterimol/B4: 10.1007  Sterimol/L: 16.843 
 
 Surface and Volume Properties
  Accessible surface: 654.846  Positive charged surface: 430.016  Negative charged surface: 224.83  Volume: 414.25
  Hydrophobic surface: 555.869  Hydrophilic surface: 98.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.