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MAYBRIDGE-ZINC01041182

 MMsINC code: MMs02154132
Type: Neutral
Formula: C21H32O3
SMILES:   O1CCOC12CCC1(C3C(C4CCC(O)C4(CC3)C)CCC1=C2)C
InChI:   InChI=1/C21H32O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h13,15-18,22H,3-12H2,1-2H3/t15-,16+,17+,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.94265  SlogP: 4.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224869  Sterimol/B1: 2.39841  Sterimol/B2: 4.05516  Sterimol/B3: 5.52977
  Sterimol/B4: 6.21842  Sterimol/L: 13.866 
 
 Surface and Volume Properties
  Accessible surface: 534.618  Positive charged surface: 429.545  Negative charged surface: 105.073  Volume: 336.25
  Hydrophobic surface: 447.643  Hydrophilic surface: 86.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.