MMsINC Database Search


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MMsINC code: MMs02214451

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C15H13Cl2NO3/c1-20-10-4-6-14(21-2)13(8-10)18-15(19)9-3-5-11(16)12(17)7-9/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5814 kcal/mol

Physical Properties
Molecular Weight: 326.179 g/mol	logS: -4.92421	SlogP: 4.2629	Reactive groups: 0

Topological Properties
Globularity: 0.0192908	Sterimol/B1: 2.5268	Sterimol/B2: 2.89441	Sterimol/B3: 2.97692
Sterimol/B4: 8.60704	Sterimol/L: 16.0472

Surface and Volume Properties
Accessible surface: 547.21	Positive charged surface: 302.754	Negative charged surface: 244.456	Volume: 280.25
Hydrophobic surface: 498.175	Hydrophilic surface: 49.035

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.