MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01483746

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C16H14ClNO4/c1-21-14-4-2-3-13(9-14)18-15(19)10-22-16(20)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6057 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.54771	SlogP: 3.1441	Reactive groups: 0

Topological Properties
Globularity: 0.0151818	Sterimol/B1: 2.02988	Sterimol/B2: 3.66756	Sterimol/B3: 4.21573
Sterimol/B4: 4.23308	Sterimol/L: 19.9252

Surface and Volume Properties
Accessible surface: 572.218	Positive charged surface: 320.671	Negative charged surface: 251.547	Volume: 285.75
Hydrophobic surface: 476.575	Hydrophilic surface: 95.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.