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PUBCHEM-ZINC00120304

 MMsINC code: MMs02633808
Type: Neutral
Formula: C19H26O3
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)CO
InChI:   InChI=1/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15+,16+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -2.88816  SlogP: 3.0598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.291153  Sterimol/B1: 2.63101  Sterimol/B2: 3.20745  Sterimol/B3: 5.4455
  Sterimol/B4: 5.64553  Sterimol/L: 13.4905 
 
 Surface and Volume Properties
  Accessible surface: 479.085  Positive charged surface: 326.684  Negative charged surface: 152.401  Volume: 297.625
  Hydrophobic surface: 341.979  Hydrophilic surface: 137.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.