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PUBCHEM-ZINC04789201

 MMsINC code: MMs03171538
Type: Neutral
Formula: C23H34O5
SMILES:   O1CCOC12CCC1C3C(C4(C(CC5(OCCO5)CC4)CC3)C)C(=O)CC12C
InChI:   InChI=1/C23H34O5/c1-20-7-8-22(25-9-10-26-22)13-15(20)3-4-16-17-5-6-23(27-11-12-28-23)21(17,2)14-18(24)19(16)20/h15-17,19H,3-14H2,1-2H3/t15-,16-,17+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.27374  SlogP: 3.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112957  Sterimol/B1: 2.14578  Sterimol/B2: 4.18159  Sterimol/B3: 4.38989
  Sterimol/B4: 6.21805  Sterimol/L: 17.2617 
 
 Surface and Volume Properties
  Accessible surface: 583.809  Positive charged surface: 474.081  Negative charged surface: 109.728  Volume: 373.875
  Hydrophobic surface: 513.252  Hydrophilic surface: 70.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.