MMsINC Database Search


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MMsINC code: MMs00829203

Type: Neutral
Formula: C₁₅H₁₀ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C15H10ClNO5/c16-11-3-1-8(2-4-11)13(18)17-12-6-9(14(19)20)5-10(7-12)15(21)22/h1-7H,(H,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4264 kcal/mol

Physical Properties
Molecular Weight: 319.7 g/mol	logS: -4.02796	SlogP: 2.9887	Reactive groups: 0

Topological Properties
Globularity: 0.0183912	Sterimol/B1: 2.097	Sterimol/B2: 3.35559	Sterimol/B3: 4.14913
Sterimol/B4: 6.24399	Sterimol/L: 16.5837

Surface and Volume Properties
Accessible surface: 528.449	Positive charged surface: 242.313	Negative charged surface: 286.136	Volume: 267.25
Hydrophobic surface: 297.398	Hydrophilic surface: 231.051

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00829204
CHEMDIV-ZINC00012853