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CHEMDIV-ZINC04141793

 MMsINC code: MMs00928877
Type: Neutral
Formula: C19H31NO
SMILES:   OC(CCCCC)(CCN1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H31NO/c1-2-3-8-13-19(21,18-11-6-4-7-12-18)14-17-20-15-9-5-10-16-20/h4,6-7,11-12,21H,2-3,5,8-10,13-17H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.08435  SlogP: 4.642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922675  Sterimol/B1: 2.51356  Sterimol/B2: 3.36059  Sterimol/B3: 4.48652
  Sterimol/B4: 7.68249  Sterimol/L: 17.3676 
 
 Surface and Volume Properties
  Accessible surface: 587.462  Positive charged surface: 449.965  Negative charged surface: 137.497  Volume: 326.375
  Hydrophobic surface: 534.101  Hydrophilic surface: 53.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00928878
CHEMDIV-ZINC04141793