MMsINC Database Search


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MMsINC code: MMs01387485

Type: Neutral
Formula: C₁₃H₉Cl₂NO₅

SMILES:

Clc1cc(cnc1Cl)C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C13H9Cl2NO5/c1-19-13(18)10-3-2-8(21-10)6-20-12(17)7-4-9(14)11(15)16-5-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8601 kcal/mol

Physical Properties
Molecular Weight: 330.123 g/mol	logS: -4.34243	SlogP: 3.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0648392	Sterimol/B1: 2.57455	Sterimol/B2: 2.78559	Sterimol/B3: 4.39554
Sterimol/B4: 6.2001	Sterimol/L: 17.4927

Surface and Volume Properties
Accessible surface: 551.075	Positive charged surface: 279.567	Negative charged surface: 271.508	Volume: 264.5
Hydrophobic surface: 424.306	Hydrophilic surface: 126.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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.