MMsINC Database Search


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MMsINC code: MMs00593758

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C15H13Cl2NO3/c1-20-9-6-7-13(21-2)12(8-9)18-15(19)14-10(16)4-3-5-11(14)17/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)=88.1609 kcal/mol

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

Topological Properties
Globularity: 0.0618928	Sterimol/B1: 2.52656	Sterimol/B2: 4.29872	Sterimol/B3: 4.36449
Sterimol/B4: 8.60473	Sterimol/L: 14.8351

Surface and Volume Properties
Accessible surface: 542.101	Positive charged surface: 305.608	Negative charged surface: 236.493	Volume: 281.625
Hydrophobic surface: 498.144	Hydrophilic surface: 43.957

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.