MMsINC Database Search


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MMsINC code: MMs00767246

Type: Ionized
Formula: C₁₅H₁₂ClO₄-

SMILES:

Clc1cc(ccc1OCc1cc(ccc1)C(=O)[O-])CO

InChI:

InChI=1/C15H13ClO4/c16-13-7-10(8-17)4-5-14(13)20-9-11-2-1-3-12(6-11)15(18)19/h1-7,17H,8-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0126 kcal/mol

Physical Properties
Molecular Weight: 291.71 g/mol	logS: -3.93832	SlogP: 2.3076	Reactive groups: 0

Topological Properties
Globularity: 0.0128227	Sterimol/B1: 2.38328	Sterimol/B2: 3.08197	Sterimol/B3: 3.19808
Sterimol/B4: 6.27735	Sterimol/L: 17.4502

Surface and Volume Properties
Accessible surface: 512.128	Positive charged surface: 248.353	Negative charged surface: 263.775	Volume: 260.125
Hydrophobic surface: 361.797	Hydrophilic surface: 150.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00767245
CHEMBRIDGE-ZINC04278465