MMsINC Database Search


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MMsINC code: MMs01544889

Type: Neutral
Formula: C₁₇H₂₀Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1OCCN1C(=O)C2(NC1=O)CCCCC2C

InChI:

InChI=1/C17H20Cl2N2O3/c1-11-5-2-3-8-17(11)15(22)21(16(23)20-17)9-10-24-14-12(18)6-4-7-13(14)19/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,20,23)/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2816 kcal/mol

Physical Properties
Molecular Weight: 371.264 g/mol	logS: -5.0207	SlogP: 3.8729	Reactive groups: 0

Topological Properties
Globularity: 0.0942496	Sterimol/B1: 2.8642	Sterimol/B2: 3.60507	Sterimol/B3: 3.89007
Sterimol/B4: 6.38472	Sterimol/L: 15.2014

Surface and Volume Properties
Accessible surface: 533.384	Positive charged surface: 322.334	Negative charged surface: 211.05	Volume: 322.5
Hydrophobic surface: 457.051	Hydrophilic surface: 76.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.