MMsINC Database Search


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MMsINC code: MMs01233543

Type: Neutral
Formula: C₁₄H₁₂ClNO₃

SMILES:

Clc1cc(NC(=O)\C=C\c2occc2)ccc1OC

InChI:

InChI=1/C14H12ClNO3/c1-18-13-6-4-10(9-12(13)15)16-14(17)7-5-11-3-2-8-19-11/h2-9H,1H3,(H,16,17)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0283 kcal/mol

Physical Properties
Molecular Weight: 277.707 g/mol	logS: -4.39693	SlogP: 3.5935	Reactive groups: 0

Topological Properties
Globularity: 0.0113841	Sterimol/B1: 2.48717	Sterimol/B2: 3.21109	Sterimol/B3: 3.67098
Sterimol/B4: 5.14079	Sterimol/L: 18.1579

Surface and Volume Properties
Accessible surface: 512.747	Positive charged surface: 268.715	Negative charged surface: 244.032	Volume: 251
Hydrophobic surface: 454.034	Hydrophilic surface: 58.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.