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NCID-ZINC04409180

 MMsINC code: MMs02385323
Type: Neutral
Formula: C16H21NO3
SMILES:   OC1CC2N(C(CC2)C1COC(=O)c1ccccc1)C
InChI:   InChI=1/C16H21NO3/c1-17-12-7-8-14(17)13(15(18)9-12)10-20-16(19)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.44128  SlogP: 1.687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732633  Sterimol/B1: 2.32047  Sterimol/B2: 3.49211  Sterimol/B3: 3.5348
  Sterimol/B4: 5.79999  Sterimol/L: 15.2088 
 
 Surface and Volume Properties
  Accessible surface: 505.648  Positive charged surface: 363.271  Negative charged surface: 142.377  Volume: 273.125
  Hydrophobic surface: 438.541  Hydrophilic surface: 67.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02385324
NCID-ZINC04409180