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CHEMBRIDGE-ZINC02839036

 MMsINC code: MMs00723820
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(CC[NH2+]C(CO)C)c1ccc(cc1C)C
InChI:   InChI=1/C13H21NO2/c1-10-4-5-13(11(2)8-10)16-7-6-14-12(3)9-15/h4-5,8,12,14-15H,6-7,9H2,1-3H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -1.93687  SlogP: 0.62644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720008  Sterimol/B1: 3.35041  Sterimol/B2: 4.11536  Sterimol/B3: 4.17894
  Sterimol/B4: 4.2546  Sterimol/L: 15.0877 
 
 Surface and Volume Properties
  Accessible surface: 495.183  Positive charged surface: 366.754  Negative charged surface: 128.429  Volume: 246.125
  Hydrophobic surface: 420.69  Hydrophilic surface: 74.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00723819
CHEMBRIDGE-ZINC02839036