MMsINC Database Search


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MMsINC code: MMs02255863

Type: Neutral
Formula: C₁₅H₁₁ClO₃

SMILES:

Clc1cc(C(=O)c2ccccc2C(O)=O)c(cc1)C

InChI:

InChI=1/C15H11ClO3/c1-9-6-7-10(16)8-13(9)14(17)11-4-2-3-5-12(11)15(18)19/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9058 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -4.6353	SlogP: 3.57762	Reactive groups: 0

Topological Properties
Globularity: 0.233531	Sterimol/B1: 2.29221	Sterimol/B2: 3.08511	Sterimol/B3: 5.46618
Sterimol/B4: 6.8066	Sterimol/L: 12.5019

Surface and Volume Properties
Accessible surface: 464.925	Positive charged surface: 221.176	Negative charged surface: 243.749	Volume: 243.5
Hydrophobic surface: 373.03	Hydrophilic surface: 91.895

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02255864
NCID-ZINC01603122