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PUBCHEM-ZINC02694336

 MMsINC code: MMs02910841
Type: Neutral
Formula: C20H35NO2
SMILES:   O(CC(O)CNC(CC(C)(C)C)(C)C)c1ccccc1C(C)C
InChI:   InChI=1/C20H35NO2/c1-15(2)17-10-8-9-11-18(17)23-13-16(22)12-21-20(6,7)14-19(3,4)5/h8-11,15-16,21-22H,12-14H2,1-7H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.505 g/mol  logS: -4.91963  SlogP: 4.3541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709666  Sterimol/B1: 2.5228  Sterimol/B2: 3.15145  Sterimol/B3: 5.20358
  Sterimol/B4: 6.89933  Sterimol/L: 16.909 
 
 Surface and Volume Properties
  Accessible surface: 631.966  Positive charged surface: 440.277  Negative charged surface: 191.69  Volume: 356.5
  Hydrophobic surface: 473.22  Hydrophilic surface: 158.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02910842
PUBCHEM-ZINC02694336