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PUBCHEM-ZINC03622268

 MMsINC code: MMs03024608
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1286 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: 0.0635177  Sterimol/B1: 2.22761  Sterimol/B2: 4.35665  Sterimol/B3: 5.09613
  Sterimol/B4: 6.69635  Sterimol/L: 16.2858 
 
 Surface and Volume Properties
  Accessible surface: 605.791  Positive charged surface: 447.84  Negative charged surface: 157.95  Volume: 316
  Hydrophobic surface: 488.05  Hydrophilic surface: 117.741
 
 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:


MMs03024607
PUBCHEM-ZINC03622268