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PUBCHEM-ZINC06036613

 MMsINC code: MMs03506512
Type: Neutral
Formula: C16H21NO3
SMILES:   O(CC(O)CNC(CO)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H21NO3/c1-12(10-18)17-9-14(19)11-20-16-8-4-6-13-5-2-3-7-15(13)16/h2-8,12,14,17-19H,9-11H2,1H3/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -3.00221  SlogP: 1.5499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335006  Sterimol/B1: 2.14815  Sterimol/B2: 4.2214  Sterimol/B3: 4.82212
  Sterimol/B4: 5.71576  Sterimol/L: 16.8914 
 
 Surface and Volume Properties
  Accessible surface: 543.257  Positive charged surface: 367.947  Negative charged surface: 166.589  Volume: 281.625
  Hydrophobic surface: 421.232  Hydrophilic surface: 122.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03506513
PUBCHEM-ZINC06036613