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PUBCHEM-ZINC03622273

 MMsINC code: MMs03024615
Type: Ionized
Formula: C17H30NO2+
SMILES:   O(CC(O)C[NH2+]C(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/p+1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.432 g/mol  logS: -3.49629  SlogP: 2.22002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636155  Sterimol/B1: 2.22953  Sterimol/B2: 4.3392  Sterimol/B3: 5.10144
  Sterimol/B4: 6.77675  Sterimol/L: 16.2828 
 
 Surface and Volume Properties
  Accessible surface: 600.621  Positive charged surface: 444.639  Negative charged surface: 155.982  Volume: 318.875
  Hydrophobic surface: 483.602  Hydrophilic surface: 117.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03024614
PUBCHEM-ZINC03622273