MMsINC Database Search


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

MMsINC code: MMs00807809

Type: Neutral
Formula: C₁₉H₁₄ClNO₅

SMILES:

Clc1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H14ClNO5/c1-10(22)15-16(11-5-7-13(20)8-6-11)21(18(24)17(15)23)14-4-2-3-12(9-14)19(25)26/h2-9,15-16H,1H3,(H,25,26)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5938 kcal/mol

Physical Properties
Molecular Weight: 371.776 g/mol	logS: -4.52795	SlogP: 2.9959	Reactive groups: 0

Topological Properties
Globularity: 0.15477	Sterimol/B1: 2.72625	Sterimol/B2: 3.34328	Sterimol/B3: 4.71978
Sterimol/B4: 9.52737	Sterimol/L: 14.9462

Surface and Volume Properties
Accessible surface: 578.139	Positive charged surface: 259.031	Negative charged surface: 319.109	Volume: 318.5
Hydrophobic surface: 378.673	Hydrophilic surface: 199.466

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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