MMsINC Database Search


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MMsINC code: MMs02301394

Type: Neutral
Formula: C₁₄H₉ClO₃

SMILES:

Clc1ccc(cc1)C(=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H9ClO3/c15-12-7-5-10(6-8-12)13(16)9-1-3-11(4-2-9)14(17)18/h1-8H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8834 kcal/mol

Physical Properties
Molecular Weight: 260.676 g/mol	logS: -4.16138	SlogP: 3.2692	Reactive groups: 0

Topological Properties
Globularity: 0.0240608	Sterimol/B1: 2.26351	Sterimol/B2: 2.65125	Sterimol/B3: 3.0561
Sterimol/B4: 5.99626	Sterimol/L: 14.6799

Surface and Volume Properties
Accessible surface: 454.31	Positive charged surface: 199.346	Negative charged surface: 254.965	Volume: 228.375
Hydrophobic surface: 321.991	Hydrophilic surface: 132.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02301395
NCID-ZINC01665234