MMsINC Database Search


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MMsINC code: MMs00695028

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)Nc1ccccc1

InChI:

InChI=1/C15H13Cl2NO3/c16-11-6-7-14(13(17)10-11)20-8-9-21-15(19)18-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5999 kcal/mol

Physical Properties
Molecular Weight: 326.179 g/mol	logS: -4.97709	SlogP: 4.6209	Reactive groups: 0

Topological Properties
Globularity: 0.0513331	Sterimol/B1: 3.45108	Sterimol/B2: 4.06407	Sterimol/B3: 4.07634
Sterimol/B4: 4.48537	Sterimol/L: 19.1013

Surface and Volume Properties
Accessible surface: 568.504	Positive charged surface: 279.268	Negative charged surface: 289.236	Volume: 282.25
Hydrophobic surface: 508.415	Hydrophilic surface: 60.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.