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MMsINC code: MMs01373697

Type: Tautomer
Formula: C₁₅H₁₉NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1ccccc1C(CC)C

InChI:

InChI=1/C15H19NO3/c1-3-10(2)12-6-4-5-7-13(12)16-9-11(15(18)19)8-14(16)17/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,19)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2733 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.97019	SlogP: 2.6376	Reactive groups: 0

Topological Properties
Globularity: 0.192626	Sterimol/B1: 2.00782	Sterimol/B2: 3.49954	Sterimol/B3: 4.65818
Sterimol/B4: 8.97813	Sterimol/L: 12.6056

Surface and Volume Properties
Accessible surface: 486.557	Positive charged surface: 297.783	Negative charged surface: 188.775	Volume: 262.5
Hydrophobic surface: 321.888	Hydrophilic surface: 164.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01373696
ENAMINE-ZINC03326665