MMsINC Database Search


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MMsINC code: MMs02625437

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1cc(Nc2ccccc2C(O)=O)c(cc1)C(O)=O

InChI:

InChI=1/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9482 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -3.67829	SlogP: 3.48	Reactive groups: 0

Topological Properties
Globularity: 0.0931086	Sterimol/B1: 2.64951	Sterimol/B2: 4.00612	Sterimol/B3: 4.56369
Sterimol/B4: 6.03309	Sterimol/L: 12.2097

Surface and Volume Properties
Accessible surface: 475.094	Positive charged surface: 236.534	Negative charged surface: 238.56	Volume: 246.25
Hydrophobic surface: 303.02	Hydrophilic surface: 172.074

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02625438
PUBCHEM-ZINC00001625