MMsINC Database Search


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MMsINC code: MMs00489016

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)-c1c(C(OC)=O)c([nH]c1C)C

InChI:

InChI=1/C15H17NO3/c1-9-13(11-5-7-12(18-3)8-6-11)14(10(2)16-9)15(17)19-4/h5-8,16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4796 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.31337	SlogP: 3.09374	Reactive groups: 0

Topological Properties
Globularity: 0.084138	Sterimol/B1: 2.27691	Sterimol/B2: 2.54621	Sterimol/B3: 4.1646
Sterimol/B4: 9.33579	Sterimol/L: 14.4981

Surface and Volume Properties
Accessible surface: 507.382	Positive charged surface: 359.728	Negative charged surface: 147.654	Volume: 258.625
Hydrophobic surface: 430.134	Hydrophilic surface: 77.248

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

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Ions/Tautomers related molecules: no related molecules available.