MMsINC Database Search


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MMsINC code: MMs02140740

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

O=C(NC1Cc2c(C1)cccc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H15NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-13-9-11-5-1-2-6-12(11)10-13/h1-8,13H,9-10H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0497 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -3.7741	SlogP: 0.94724	Reactive groups: 0

Topological Properties
Globularity: 0.0271189	Sterimol/B1: 2.55135	Sterimol/B2: 3.33183	Sterimol/B3: 4.49733
Sterimol/B4: 4.5366	Sterimol/L: 16.1359

Surface and Volume Properties
Accessible surface: 503.743	Positive charged surface: 269.523	Negative charged surface: 234.22	Volume: 266.625
Hydrophobic surface: 407.113	Hydrophilic surface: 96.63

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:

MMs02140739
MAYBRIDGE-ZINC00146600