MMsINC Database Search


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MMsINC code: MMs01578816

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(cc2)CC)=O)c(N)cc1

InChI:

InChI=1/C17H17ClN2O3/c1-2-11-3-6-13(7-4-11)20-16(21)10-23-17(22)14-9-12(18)5-8-15(14)19/h3-9H,2,10,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2138 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -5.20735	SlogP: 3.28007	Reactive groups: 0

Topological Properties
Globularity: 0.0183277	Sterimol/B1: 2.38779	Sterimol/B2: 3.84769	Sterimol/B3: 4.61924
Sterimol/B4: 5.3505	Sterimol/L: 19.1014

Surface and Volume Properties
Accessible surface: 597.327	Positive charged surface: 341.284	Negative charged surface: 256.043	Volume: 306.25
Hydrophobic surface: 451.621	Hydrophilic surface: 145.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.