MMsINC Database Search


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MMsINC code: MMs03245238

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₃

SMILES:

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

InChI:

InChI=1/C16H12Cl2O3/c17-12-5-1-10(2-6-12)14(16(20)21)9-15(19)11-3-7-13(18)8-4-11/h1-8,14H,9H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9002 kcal/mol

Physical Properties
Molecular Weight: 323.175 g/mol	logS: -4.74006	SlogP: 4.4346	Reactive groups: 0

Topological Properties
Globularity: 0.0810994	Sterimol/B1: 2.37243	Sterimol/B2: 4.57919	Sterimol/B3: 4.65363
Sterimol/B4: 4.65505	Sterimol/L: 16.933

Surface and Volume Properties
Accessible surface: 530.891	Positive charged surface: 225.873	Negative charged surface: 305.019	Volume: 279.25
Hydrophobic surface: 435.717	Hydrophilic surface: 95.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03245239
PUBCHEM-ZINC05344490