MMsINC Database Search


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MMsINC code: MMs01600589

Type: Neutral
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)C(OCC(=O)c1ccc(NC(=O)CCC)cc1)=O

InChI:

InChI=1/C19H18ClNO4/c1-2-4-18(23)21-16-9-7-13(8-10-16)17(22)12-25-19(24)14-5-3-6-15(20)11-14/h3,5-11H,2,4,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0756 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -5.52659	SlogP: 4.1183	Reactive groups: 0

Topological Properties
Globularity: 0.00774285	Sterimol/B1: 2.75882	Sterimol/B2: 2.93309	Sterimol/B3: 2.94322
Sterimol/B4: 6.1078	Sterimol/L: 21.6084

Surface and Volume Properties
Accessible surface: 651.265	Positive charged surface: 354.951	Negative charged surface: 296.313	Volume: 333.5
Hydrophobic surface: 508.178	Hydrophilic surface: 143.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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.