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AURORAFEINCHEMIE-ZINC04029947

 MMsINC code: MMs00463703
Type: Neutral
Formula: C27H42O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(CC(OCC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H42O4/c1-6-30-25(29)15-17(2)22-9-10-23-21-8-7-19-16-20(31-18(3)28)11-13-26(19,4)24(21)12-14-27(22,23)5/h7,17,20-24H,6,8-16H2,1-5H3/t17-,20+,21-,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)=162.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.629 g/mol  logS: -8.04211  SlogP: 6.0864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533778  Sterimol/B1: 2.82459  Sterimol/B2: 3.88949  Sterimol/B3: 4.43808
  Sterimol/B4: 5.28373  Sterimol/L: 22.5715 
 
 Surface and Volume Properties
  Accessible surface: 708.739  Positive charged surface: 512.137  Negative charged surface: 196.603  Volume: 445.5
  Hydrophobic surface: 562.527  Hydrophilic surface: 146.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.