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NCID-ZINC01644084

 MMsINC code: MMs02285312
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1ccc(cc1)C(O)C1NCCCC1
InChI:   InChI=1/C13H19NO2/c1-16-11-7-5-10(6-8-11)13(15)12-4-2-3-9-14-12/h5-8,12-15H,2-4,9H2,1H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.72737  SlogP: 1.9662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103873  Sterimol/B1: 3.07332  Sterimol/B2: 3.19699  Sterimol/B3: 4.00217
  Sterimol/B4: 5.25164  Sterimol/L: 14.2311 
 
 Surface and Volume Properties
  Accessible surface: 450.812  Positive charged surface: 341.918  Negative charged surface: 108.894  Volume: 228.375
  Hydrophobic surface: 402.272  Hydrophilic surface: 48.54
 
 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


MMs02285313
NCID-ZINC01644084