MMsINC Database Search


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MMsINC code: MMs02875472

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(CNc1ccccc1-c1ccc(cc1)CC(=O)[O-])C

InChI:

InChI=1/C16H17NO3/c1-20-11-17-15-5-3-2-4-14(15)13-8-6-12(7-9-13)10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8008 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.74718	SlogP: 1.66177	Reactive groups: 0

Topological Properties
Globularity: 0.122768	Sterimol/B1: 2.43909	Sterimol/B2: 2.7988	Sterimol/B3: 4.58474
Sterimol/B4: 8.62031	Sterimol/L: 13.8331

Surface and Volume Properties
Accessible surface: 518.795	Positive charged surface: 322.761	Negative charged surface: 194.496	Volume: 269.625
Hydrophobic surface: 404.306	Hydrophilic surface: 114.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02875471
PUBCHEM-ZINC02136508