MMsINC Database Search


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MMsINC code: MMs01359121

Type: Neutral
Formula: C₁₉H₁₃Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C19H13Cl2NO5/c20-12-6-5-11(14(21)7-12)9-22-18(24)10-26-19(25)17-8-15(23)13-3-1-2-4-16(13)27-17/h1-8H,9-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4928 kcal/mol

Physical Properties
Molecular Weight: 406.221 g/mol	logS: -6.59781	SlogP: 3.5784	Reactive groups: 1

Topological Properties
Globularity: 0.0241057	Sterimol/B1: 3.44642	Sterimol/B2: 3.62852	Sterimol/B3: 4.52619
Sterimol/B4: 6.11616	Sterimol/L: 21.4046

Surface and Volume Properties
Accessible surface: 651.922	Positive charged surface: 297.466	Negative charged surface: 354.456	Volume: 338.125
Hydrophobic surface: 513.299	Hydrophilic surface: 138.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.