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NCID-ZINC01703736

 MMsINC code: MMs02332740
Type: Neutral
Formula: C16H20N2O3
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CCCCO
InChI:   InChI=1/C16H20N2O3/c19-8-4-3-7-13-15-11(9-14(17-13)16(20)21)10-5-1-2-6-12(10)18-15/h1-2,5-6,13-14,17-19H,3-4,7-9H2,(H,20,21)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.15068  SlogP: 2.06597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601035  Sterimol/B1: 2.40852  Sterimol/B2: 4.15075  Sterimol/B3: 4.40963
  Sterimol/B4: 6.75307  Sterimol/L: 16.1143 
 
 Surface and Volume Properties
  Accessible surface: 535.348  Positive charged surface: 351.815  Negative charged surface: 177.69  Volume: 276.875
  Hydrophobic surface: 352.701  Hydrophilic surface: 182.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: no related molecules available.