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AURORAFEINCHEMIE-ZINC00057211

 MMsINC code: MMs00445658
Type: Neutral
Formula: C15H25NO3
SMILES:   O(C)c1ccc(OC)cc1C(O)C(NC(C)(C)C)C
InChI:   InChI=1/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.33244  SlogP: 2.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911023  Sterimol/B1: 2.33154  Sterimol/B2: 2.94849  Sterimol/B3: 4.52796
  Sterimol/B4: 7.63439  Sterimol/L: 14.8938 
 
 Surface and Volume Properties
  Accessible surface: 505.856  Positive charged surface: 375.453  Negative charged surface: 130.404  Volume: 283.625
  Hydrophobic surface: 388.178  Hydrophilic surface: 117.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00445659
AURORAFEINCHEMIE-ZINC00057211