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NCID-ZINC01709160

 MMsINC code: MMs02336814
Type: Neutral
Formula: C16H21NO3
SMILES:   O1C2CCC1CN(C2)CC(OC(=O)c1ccccc1)C
InChI:   InChI=1/C16H21NO3/c1-12(19-16(18)13-5-3-2-4-6-13)9-17-10-14-7-8-15(11-17)20-14/h2-6,12,14-15H,7-11H2,1H3/t12-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.83557  SlogP: 2.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176598  Sterimol/B1: 2.1194  Sterimol/B2: 3.60618  Sterimol/B3: 4.33179
  Sterimol/B4: 8.54236  Sterimol/L: 13.1243 
 
 Surface and Volume Properties
  Accessible surface: 513.105  Positive charged surface: 347.152  Negative charged surface: 165.953  Volume: 276.25
  Hydrophobic surface: 441.838  Hydrophilic surface: 71.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02336815
NCID-ZINC01709160