MMsINC Database Search


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MMsINC code: MMs01474880

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(OC)ccc2)=O)c(OC)cc1

InChI:

InChI=1/C17H16ClNO5/c1-22-13-5-3-4-12(9-13)19-16(20)10-24-17(21)14-8-11(18)6-7-15(14)23-2/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.899 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.59809	SlogP: 3.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0139849	Sterimol/B1: 1.9994	Sterimol/B2: 3.69633	Sterimol/B3: 4.29635
Sterimol/B4: 6.47564	Sterimol/L: 19.0503

Surface and Volume Properties
Accessible surface: 608.337	Positive charged surface: 384.279	Negative charged surface: 224.058	Volume: 311.5
Hydrophobic surface: 515.103	Hydrophilic surface: 93.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.