MMsINC Database Search


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MMsINC code: MMs01252620

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(ccc1)CNC(=O)CN1C(=O)C2C(CC=CC2)C1=O

InChI:

InChI=1/C17H17ClN2O3/c18-12-5-3-4-11(8-12)9-19-15(21)10-20-16(22)13-6-1-2-7-14(13)17(20)23/h1-5,8,13-14H,6-7,9-10H2,(H,19,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9376 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -2.79949	SlogP: 2.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0372733	Sterimol/B1: 2.81625	Sterimol/B2: 3.08867	Sterimol/B3: 3.47141
Sterimol/B4: 5.89401	Sterimol/L: 17.9382

Surface and Volume Properties
Accessible surface: 575.965	Positive charged surface: 318.21	Negative charged surface: 257.756	Volume: 299.125
Hydrophobic surface: 423.501	Hydrophilic surface: 152.464

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.