MMsINC Database Search


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MMsINC code: MMs01312251

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2c(OC)cccc2OC)ccc1OC

InChI:

InChI=1/C18H18ClNO6/c1-23-13-8-7-11(9-12(13)19)20-16(21)10-26-18(22)17-14(24-2)5-4-6-15(17)25-3/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.323 kcal/mol

Physical Properties
Molecular Weight: 379.796 g/mol	logS: -4.64847	SlogP: 3.1613	Reactive groups: 0

Topological Properties
Globularity: 0.0930339	Sterimol/B1: 2.25419	Sterimol/B2: 3.59099	Sterimol/B3: 4.85595
Sterimol/B4: 9.43033	Sterimol/L: 17.8623

Surface and Volume Properties
Accessible surface: 657.892	Positive charged surface: 438.14	Negative charged surface: 219.752	Volume: 335.5
Hydrophobic surface: 561.881	Hydrophilic surface: 96.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.