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MMsINC code: MMs02267744

Type: Tautomer
Formula: C₁₅H₁₉NO₃

SMILES:

O\1CCC(N/C/1=C/C(OCc1ccccc1)=O)(C)C

InChI:

InChI=1/C15H19NO3/c1-15(2)8-9-18-13(16-15)10-14(17)19-11-12-6-4-3-5-7-12/h3-7,10,16H,8-9,11H2,1-2H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.901 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.18677	SlogP: 2.6261	Reactive groups: 0

Topological Properties
Globularity: 0.0685471	Sterimol/B1: 2.54471	Sterimol/B2: 2.74595	Sterimol/B3: 4.38378
Sterimol/B4: 5.54328	Sterimol/L: 16.6795

Surface and Volume Properties
Accessible surface: 522.817	Positive charged surface: 349.407	Negative charged surface: 173.41	Volume: 263.375
Hydrophobic surface: 424.143	Hydrophilic surface: 98.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02267743
NCID-ZINC01619146