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PUBCHEM-ZINC03622271

 MMsINC code: MMs03024612
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CC(O)CNC(CC)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C17H29NO2/c1-6-14(5)18-10-15(19)11-20-17-9-13(4)7-8-16(17)12(2)3/h7-9,12,14-15,18-19H,6,10-11H2,1-5H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.52068  SlogP: 3.24622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726587  Sterimol/B1: 2.12412  Sterimol/B2: 4.26896  Sterimol/B3: 5.45972
  Sterimol/B4: 6.67804  Sterimol/L: 15.747 
 
 Surface and Volume Properties
  Accessible surface: 600.17  Positive charged surface: 429.278  Negative charged surface: 170.892  Volume: 312.875
  Hydrophobic surface: 466.372  Hydrophilic surface: 133.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03024613
PUBCHEM-ZINC03622271