MMsINC Database Search


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MMsINC code: MMs02099943

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1ccc(cc1)CNC(=O)C=1COc2c(C=1)cc(Cl)cc2

InChI:

InChI=1/C17H13Cl2NO2/c18-14-3-1-11(2-4-14)9-20-17(21)13-7-12-8-15(19)5-6-16(12)22-10-13/h1-8H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3295 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -5.48212	SlogP: 4.352	Reactive groups: 0

Topological Properties
Globularity: 0.0460787	Sterimol/B1: 2.59154	Sterimol/B2: 3.9724	Sterimol/B3: 4.70029
Sterimol/B4: 4.83081	Sterimol/L: 18.8078

Surface and Volume Properties
Accessible surface: 564.077	Positive charged surface: 256.275	Negative charged surface: 307.803	Volume: 294
Hydrophobic surface: 496.588	Hydrophilic surface: 67.489

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.