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PUBCHEM-ZINC02582512

 MMsINC code: MMs02904320
Type: Neutral
Formula: C13H19NO2
SMILES:   OC(=O)CC(N)c1ccc(cc1)CCCC
InChI:   InChI=1/C13H19NO2/c1-2-3-4-10-5-7-11(8-6-10)12(14)9-13(15)16/h5-8,12H,2-4,9,14H2,1H3,(H,15,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.94714  SlogP: 2.59917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605823  Sterimol/B1: 2.47945  Sterimol/B2: 3.07229  Sterimol/B3: 4.06865
  Sterimol/B4: 4.21268  Sterimol/L: 16.8896 
 
 Surface and Volume Properties
  Accessible surface: 478.628  Positive charged surface: 325.24  Negative charged surface: 153.388  Volume: 234
  Hydrophobic surface: 312.588  Hydrophilic surface: 166.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.