MMsINC Database Search


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MMsINC code: MMs00556175

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₃

SMILES:

Clc1c(OCCNC(=O)c2ccccc2C(=O)C)cccc1Cl

InChI:

InChI=1/C17H15Cl2NO3/c1-11(21)12-5-2-3-6-13(12)17(22)20-9-10-23-15-8-4-7-14(18)16(15)19/h2-8H,9-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9839 kcal/mol

Physical Properties
Molecular Weight: 352.217 g/mol	logS: -5.15658	SlogP: 4.0048	Reactive groups: 0

Topological Properties
Globularity: 0.0482347	Sterimol/B1: 2.30412	Sterimol/B2: 3.04752	Sterimol/B3: 4.53425
Sterimol/B4: 7.14048	Sterimol/L: 16.0858

Surface and Volume Properties
Accessible surface: 595.386	Positive charged surface: 289.185	Negative charged surface: 306.201	Volume: 311.75
Hydrophobic surface: 532.908	Hydrophilic surface: 62.478

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.