MMsINC Database Search


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MMsINC code: MMs00714470

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C17H17Cl2NO3/c1-22-14-5-2-4-13(11-14)20-17(21)6-3-9-23-16-8-7-12(18)10-15(16)19/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4766 kcal/mol

Physical Properties
Molecular Weight: 354.233 g/mol	logS: -5.03434	SlogP: 4.7997	Reactive groups: 0

Topological Properties
Globularity: 0.0129777	Sterimol/B1: 2.35759	Sterimol/B2: 3.2365	Sterimol/B3: 3.40462
Sterimol/B4: 5.52366	Sterimol/L: 21.7766

Surface and Volume Properties
Accessible surface: 624.597	Positive charged surface: 345.815	Negative charged surface: 278.782	Volume: 317.5
Hydrophobic surface: 570	Hydrophilic surface: 54.597

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.