MMsINC Database Search


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MMsINC code: MMs02267832

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O(CCc1ccccc1)c1cc(C(=O)[O-])c(N)cc1

InChI:

InChI=1/C15H15NO3/c16-14-7-6-12(10-13(14)15(17)18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6789 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.21536	SlogP: 1.25377	Reactive groups: 0

Topological Properties
Globularity: 0.0511991	Sterimol/B1: 3.46236	Sterimol/B2: 3.6324	Sterimol/B3: 3.6554
Sterimol/B4: 5.23711	Sterimol/L: 16.4021

Surface and Volume Properties
Accessible surface: 492.972	Positive charged surface: 284.371	Negative charged surface: 208.601	Volume: 247.75
Hydrophobic surface: 357.138	Hydrophilic surface: 135.834

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:

MMs02267831
NCID-ZINC01619257