MMsINC Database Search


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MMsINC code: MMs02855675

Type: Ionized
Formula: C₁₅H₁₂ClO₄-

SMILES:

Clc1ccc(Oc2ccc(OC(C(=O)[O-])C)cc2)cc1

InChI:

InChI=1/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9469 kcal/mol

Physical Properties
Molecular Weight: 291.71 g/mol	logS: -4.53576	SlogP: 2.6495	Reactive groups: 0

Topological Properties
Globularity: 0.0975845	Sterimol/B1: 2.22229	Sterimol/B2: 3.94911	Sterimol/B3: 4.96798
Sterimol/B4: 5.31633	Sterimol/L: 16.3969

Surface and Volume Properties
Accessible surface: 519.754	Positive charged surface: 239.6	Negative charged surface: 280.154	Volume: 261.875
Hydrophobic surface: 408.557	Hydrophilic surface: 111.197

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

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:

MMs02855674
PUBCHEM-ZINC02020263