MMsINC Database Search


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MMsINC code: MMs01935324

Type: Neutral
Formula: C₁₇H₁₀Cl₂O₄

SMILES:

Clc1cccc(Cl)c1\C=C/1\Oc2c(ccc(OC(=O)C)c2)C\1=O

InChI:

InChI=1/C17H10Cl2O4/c1-9(20)22-10-5-6-11-15(7-10)23-16(17(11)21)8-12-13(18)3-2-4-14(12)19/h2-8H,1H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8119 kcal/mol

Physical Properties
Molecular Weight: 349.169 g/mol	logS: -6.37059	SlogP: 4.5349	Reactive groups: 1

Topological Properties
Globularity: 0.0520194	Sterimol/B1: 2.46118	Sterimol/B2: 3.7849	Sterimol/B3: 4.76949
Sterimol/B4: 7.42778	Sterimol/L: 15.6838

Surface and Volume Properties
Accessible surface: 551.84	Positive charged surface: 249.64	Negative charged surface: 302.2	Volume: 289.375
Hydrophobic surface: 464.396	Hydrophilic surface: 87.444

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.