MMsINC Database Search


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MMsINC code: MMs01707283

Type: Neutral
Formula: C₁₇H₁₀Cl₂O₄

SMILES:

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

InChI:

InChI=1/C17H10Cl2O4/c18-12-5-1-10(2-6-12)9-14(16(21)17(22)23)15(20)11-3-7-13(19)8-4-11/h1-9H,(H,22,23)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.046 kcal/mol

Physical Properties
Molecular Weight: 349.169 g/mol	logS: -5.76887	SlogP: 3.9134	Reactive groups: 1

Topological Properties
Globularity: 0.113187	Sterimol/B1: 4.03371	Sterimol/B2: 4.25148	Sterimol/B3: 4.86113
Sterimol/B4: 5.18996	Sterimol/L: 16.7901

Surface and Volume Properties
Accessible surface: 555.772	Positive charged surface: 197.596	Negative charged surface: 358.177	Volume: 292.125
Hydrophobic surface: 421.175	Hydrophilic surface: 134.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01707284
ENAMINE-ZINC06861140