MMsINC Database Search


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MMsINC code: MMs01474696

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(OC)cc2OC)=O)c(OC)cc1

InChI:

InChI=1/C18H18ClNO6/c1-23-12-5-6-14(16(9-12)25-3)20-17(21)10-26-18(22)13-8-11(19)4-7-15(13)24-2/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)=118.487 kcal/mol

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

Topological Properties
Globularity: 0.0142574	Sterimol/B1: 2.49618	Sterimol/B2: 3.42384	Sterimol/B3: 3.48598
Sterimol/B4: 8.5735	Sterimol/L: 18.2798

Surface and Volume Properties
Accessible surface: 652.434	Positive charged surface: 445.005	Negative charged surface: 207.43	Volume: 336
Hydrophobic surface: 557.141	Hydrophilic surface: 95.293

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.