MMsINC Database Search


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MMsINC code: MMs01410649

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccc(cc2)C=O)C)c(OC)cc1

InChI:

InChI=1/C18H16ClNO5/c1-11(25-18(23)13-5-3-12(10-21)4-6-13)17(22)20-15-9-14(19)7-8-16(15)24-2/h3-11H,1-2H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8702 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.88103	SlogP: 3.3451	Reactive groups: 1

Topological Properties
Globularity: 0.0561834	Sterimol/B1: 2.18087	Sterimol/B2: 2.76218	Sterimol/B3: 5.98077
Sterimol/B4: 7.9039	Sterimol/L: 17.9697

Surface and Volume Properties
Accessible surface: 623.661	Positive charged surface: 350.944	Negative charged surface: 272.718	Volume: 324.25
Hydrophobic surface: 469.042	Hydrophilic surface: 154.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.