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AURORAFEINCHEMIE-ZINC03881931

 MMsINC code: MMs00457620
Type: Neutral
Formula: C24H30O6
SMILES:   O(C(=O)C)C1C2(C(CC1OC(=O)C)C1C(CC2)c2c(cc(OC(=O)C)cc2)CC1)C
InChI:   InChI=1/C24H30O6/c1-13(25)28-17-6-8-18-16(11-17)5-7-20-19(18)9-10-24(4)21(20)12-22(29-14(2)26)23(24)30-15(3)27/h6,8,11,19-23H,5,7,9-10,12H2,1-4H3/t19-,20+,21-,22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.498 g/mol  logS: -5.76569  SlogP: 3.94127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703197  Sterimol/B1: 3.51677  Sterimol/B2: 4.61293  Sterimol/B3: 5.07548
  Sterimol/B4: 6.276  Sterimol/L: 19.1564 
 
 Surface and Volume Properties
  Accessible surface: 691.81  Positive charged surface: 445.804  Negative charged surface: 246.006  Volume: 399.25
  Hydrophobic surface: 571.234  Hydrophilic surface: 120.576
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.