MMsINC Database Search


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MMsINC code: MMs02141146

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(Nc1ccccc1-c1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C17H17NO3/c19-16(11-6-12-17(20)21)18-15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(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)=50.3705 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.23525	SlogP: 2.2123	Reactive groups: 0

Topological Properties
Globularity: 0.0697752	Sterimol/B1: 2.57259	Sterimol/B2: 3.64291	Sterimol/B3: 3.64328
Sterimol/B4: 9.65742	Sterimol/L: 14.9276

Surface and Volume Properties
Accessible surface: 543.805	Positive charged surface: 307.09	Negative charged surface: 235.626	Volume: 278.875
Hydrophobic surface: 414.927	Hydrophilic surface: 128.878

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:

MMs02141145
MAYBRIDGE-ZINC00148187