MMsINC Database Search


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MMsINC code: MMs03541219

Type: Ionized
Formula: C₁₅H₁₀ClO₃-

SMILES:

Clc1ccc(cc1)CC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8101 kcal/mol

Physical Properties
Molecular Weight: 273.695 g/mol	logS: -4.4833	SlogP: 2.12887	Reactive groups: 0

Topological Properties
Globularity: 0.0409	Sterimol/B1: 2.4499	Sterimol/B2: 2.9464	Sterimol/B3: 3.25187
Sterimol/B4: 6.3482	Sterimol/L: 15.5722

Surface and Volume Properties
Accessible surface: 476.649	Positive charged surface: 195.975	Negative charged surface: 280.675	Volume: 247.25
Hydrophobic surface: 384.814	Hydrophilic surface: 91.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03541218
PUBCHEM-ZINC06095164