MMsINC Database Search


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MMsINC code: MMs02219508

Type: Ionized
Formula: C₁₅H₁₁ClNO₂-

SMILES:

Clc1cc(ccc1)/C(=C/c1ccccc1N)/C(=O)[O-]

InChI:

InChI=1/C15H12ClNO2/c16-12-6-3-5-10(8-12)13(15(18)19)9-11-4-1-2-7-14(11)17/h1-9H,17H2,(H,18,19)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0071 kcal/mol

Physical Properties
Molecular Weight: 272.711 g/mol	logS: -4.35321	SlogP: 2.2127	Reactive groups: 0

Topological Properties
Globularity: 0.116963	Sterimol/B1: 2.50135	Sterimol/B2: 4.57919	Sterimol/B3: 4.60334
Sterimol/B4: 5.9574	Sterimol/L: 14.4488

Surface and Volume Properties
Accessible surface: 491.308	Positive charged surface: 225.26	Negative charged surface: 266.048	Volume: 247.5
Hydrophobic surface: 368.545	Hydrophilic surface: 122.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02219507
NCID-ZINC01555892