MMsINC Database Search


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MMsINC code: MMs01719916

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₄

SMILES:

Clc1cc(ccc1Cl)\C=C\C(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C17H12Cl2O4/c1-22-17(21)12-4-6-13(7-5-12)23-16(20)9-3-11-2-8-14(18)15(19)10-11/h2-10H,1H3/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9831 kcal/mol

Physical Properties
Molecular Weight: 351.185 g/mol	logS: -5.85507	SlogP: 4.3988	Reactive groups: 0

Topological Properties
Globularity: 0.0268171	Sterimol/B1: 2.35701	Sterimol/B2: 3.64684	Sterimol/B3: 4.04281
Sterimol/B4: 4.85893	Sterimol/L: 20.8247

Surface and Volume Properties
Accessible surface: 590.541	Positive charged surface: 276.66	Negative charged surface: 313.88	Volume: 302.25
Hydrophobic surface: 512.995	Hydrophilic surface: 77.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.