MMsINC Database Search


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MMsINC code: MMs02639061

Type: Neutral
Formula: C₁₈H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C\1=NOC(=O)/C/1=C/c1cc(OC)ccc1OC

InChI:

InChI=1/C18H14ClNO4/c1-22-14-7-8-16(23-2)12(9-14)10-15-17(20-24-18(15)21)11-3-5-13(19)6-4-11/h3-10H,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.742 kcal/mol

Physical Properties
Molecular Weight: 343.766 g/mol	logS: -5.89206	SlogP: 3.7017	Reactive groups: 0

Topological Properties
Globularity: 0.235603	Sterimol/B1: 2.07015	Sterimol/B2: 5.31633	Sterimol/B3: 5.63995
Sterimol/B4: 5.99858	Sterimol/L: 12.449

Surface and Volume Properties
Accessible surface: 510.048	Positive charged surface: 297.335	Negative charged surface: 212.713	Volume: 301.125
Hydrophobic surface: 413.557	Hydrophilic surface: 96.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.