MMsINC Database Search


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MMsINC code: MMs01663105

Type: Neutral
Formula: C₁₇H₁₀Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C17H10Cl2O4/c18-11-6-5-10(13(19)7-11)9-22-17(21)16-8-14(20)12-3-1-2-4-15(12)23-16/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8336 kcal/mol

Physical Properties
Molecular Weight: 349.169 g/mol	logS: -6.42524	SlogP: 4.4622	Reactive groups: 1

Topological Properties
Globularity: 0.00300448	Sterimol/B1: 2.37307	Sterimol/B2: 2.37703	Sterimol/B3: 3.5117
Sterimol/B4: 6.3835	Sterimol/L: 16.2779

Surface and Volume Properties
Accessible surface: 558.606	Positive charged surface: 225.709	Negative charged surface: 332.897	Volume: 290.875
Hydrophobic surface: 474.477	Hydrophilic surface: 84.129

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.