MMsINC Database Search


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MMsINC code: MMs00665524

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(ccc1C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O)C

InChI:

InChI=1/C18H18ClNO5/c1-10-5-6-11(13(19)7-10)17(21)20-14-9-16(24-3)15(23-2)8-12(14)18(22)25-4/h5-9H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.894 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -5.04557	SlogP: 3.70452	Reactive groups: 0

Topological Properties
Globularity: 0.0228505	Sterimol/B1: 2.82599	Sterimol/B2: 3.41336	Sterimol/B3: 6.46899
Sterimol/B4: 6.86961	Sterimol/L: 17.3011

Surface and Volume Properties
Accessible surface: 608.98	Positive charged surface: 424.821	Negative charged surface: 184.159	Volume: 326.875
Hydrophobic surface: 546.497	Hydrophilic surface: 62.483

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.