MMsINC Database Search


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MMsINC code: MMs00678939

Type: Neutral
Formula: C₁₈H₁₇Cl₃N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1cc(Cl)c(N2CCOCC2)cc1

InChI:

InChI=1/C18H17Cl3N2O3/c1-25-17-14(20)8-11(9-15(17)21)18(24)22-12-2-3-16(13(19)10-12)23-4-6-26-7-5-23/h2-3,8-10H,4-7H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.755 kcal/mol

Physical Properties
Molecular Weight: 415.704 g/mol	logS: -5.82701	SlogP: 4.7443	Reactive groups: 0

Topological Properties
Globularity: 0.0347245	Sterimol/B1: 2.93435	Sterimol/B2: 4.06464	Sterimol/B3: 4.48787
Sterimol/B4: 4.95816	Sterimol/L: 19.5844

Surface and Volume Properties
Accessible surface: 630.95	Positive charged surface: 350.546	Negative charged surface: 280.404	Volume: 351.25
Hydrophobic surface: 562.535	Hydrophilic surface: 68.415

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.