MMsINC Database Search


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MMsINC code: MMs02828634

Type: Neutral
Formula: C₁₆H₁₀ClNO₄

SMILES:

Clc1n(c2c(cccc2C(O)=O)c1C(O)=O)-c1ccccc1

InChI:

InChI=1/C16H10ClNO4/c17-14-12(16(21)22)10-7-4-8-11(15(19)20)13(10)18(14)9-5-2-1-3-6-9/h1-8H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2285 kcal/mol

Physical Properties
Molecular Weight: 315.712 g/mol	logS: -4.377	SlogP: 3.6803	Reactive groups: 0

Topological Properties
Globularity: 0.0952653	Sterimol/B1: 3.34035	Sterimol/B2: 3.41306	Sterimol/B3: 4.38526
Sterimol/B4: 6.36893	Sterimol/L: 12.795

Surface and Volume Properties
Accessible surface: 494.215	Positive charged surface: 228.992	Negative charged surface: 259.26	Volume: 268.625
Hydrophobic surface: 342.763	Hydrophilic surface: 151.452

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02828635
PUBCHEM-ZINC01865909