MMsINC Database Search


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MMsINC code: MMs01467517

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1ccccc1COC(=O)c1c(C)c([nH]c1C)C(OCC)=O

InChI:

InChI=1/C17H18ClNO4/c1-4-22-17(21)15-10(2)14(11(3)19-15)16(20)23-9-12-7-5-6-8-13(12)18/h5-8,19H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4634 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.04774	SlogP: 4.08504	Reactive groups: 0

Topological Properties
Globularity: 0.0920324	Sterimol/B1: 3.07345	Sterimol/B2: 3.08339	Sterimol/B3: 5.51968
Sterimol/B4: 5.86422	Sterimol/L: 18.5721

Surface and Volume Properties
Accessible surface: 606.127	Positive charged surface: 339.937	Negative charged surface: 266.19	Volume: 312.25
Hydrophobic surface: 487.096	Hydrophilic surface: 119.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.