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AURORAFEINCHEMIE-ZINC00056445

 MMsINC code: MMs00445640
Type: Neutral
Formula: C16H21NO3
SMILES:   O(C(=O)C(O)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)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)=97.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.56672  SlogP: 1.9839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21556  Sterimol/B1: 2.8657  Sterimol/B2: 3.30113  Sterimol/B3: 4.09708
  Sterimol/B4: 6.61845  Sterimol/L: 11.6835 
 
 Surface and Volume Properties
  Accessible surface: 465.615  Positive charged surface: 338.528  Negative charged surface: 127.087  Volume: 272.25
  Hydrophobic surface: 394.426  Hydrophilic surface: 71.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00445641
AURORAFEINCHEMIE-ZINC00056445