MMsINC Database Search


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MMsINC code: MMs01488229

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(NC(=O)C)ccc2)ccc1C

InChI:

InChI=1/C18H17ClN2O4/c1-11-6-7-15(9-16(11)19)21-17(23)10-25-18(24)13-4-3-5-14(8-13)20-12(2)22/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0424 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.86725	SlogP: 3.40232	Reactive groups: 0

Topological Properties
Globularity: 0.0135575	Sterimol/B1: 2.76194	Sterimol/B2: 3.52591	Sterimol/B3: 4.07394
Sterimol/B4: 4.88832	Sterimol/L: 20.6583

Surface and Volume Properties
Accessible surface: 636.129	Positive charged surface: 351.543	Negative charged surface: 284.586	Volume: 323.125
Hydrophobic surface: 498.28	Hydrophilic surface: 137.849

Pharmacophoric Properties
Hydrogen bond donors: 2	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.