MMsINC Database Search


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MMsINC code: MMs02612865

Type: Neutral
Formula: C₁₉H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)COc1cc2OC(=O)C=C(c2cc1)C(=O)NCC

InChI:

InChI=1/C19H16ClNO4/c1-2-21-19(23)16-10-18(22)25-17-9-14(7-8-15(16)17)24-11-12-3-5-13(20)6-4-12/h3-10H,2,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4086 kcal/mol

Physical Properties
Molecular Weight: 357.793 g/mol	logS: -5.83294	SlogP: 3.6239	Reactive groups: 0

Topological Properties
Globularity: 0.0290605	Sterimol/B1: 2.4407	Sterimol/B2: 3.54915	Sterimol/B3: 3.73184
Sterimol/B4: 7.26135	Sterimol/L: 20.7381

Surface and Volume Properties
Accessible surface: 614.58	Positive charged surface: 316.49	Negative charged surface: 298.09	Volume: 319.375
Hydrophobic surface: 482.539	Hydrophilic surface: 132.041

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.