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AURORAFEINCHEMIE-ZINC03849651

 MMsINC code: MMs00457049
Type: Neutral
Formula: C23H36O5
SMILES:   O1CCOC12CCC1C3C(CCC12C)C1(C(CC(O)CC1)CC13OCCO1)C
InChI:   InChI=1/C23H36O5/c1-20-6-3-16(24)13-15(20)14-22(25-9-10-26-22)19-17(20)4-7-21(2)18(19)5-8-23(21)27-11-12-28-23/h15-19,24H,3-14H2,1-2H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -4.37955  SlogP: 3.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123736  Sterimol/B1: 2.40284  Sterimol/B2: 2.99486  Sterimol/B3: 5.2451
  Sterimol/B4: 7.12101  Sterimol/L: 16.1694 
 
 Surface and Volume Properties
  Accessible surface: 576.254  Positive charged surface: 462.879  Negative charged surface: 113.375  Volume: 379
  Hydrophobic surface: 475.612  Hydrophilic surface: 100.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.