MMsINC Database Search


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MMsINC code: MMs01461550

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)COc2ccc(OC)cc2)C)ccc1

InChI:

InChI=1/C18H18ClNO5/c1-12(18(22)20-14-5-3-4-13(19)10-14)25-17(21)11-24-16-8-6-15(23-2)7-9-16/h3-10,12H,11H2,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.069 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.95174	SlogP: 3.2978	Reactive groups: 1

Topological Properties
Globularity: 0.0216895	Sterimol/B1: 2.20502	Sterimol/B2: 2.4349	Sterimol/B3: 4.35924
Sterimol/B4: 7.23381	Sterimol/L: 21.9654

Surface and Volume Properties
Accessible surface: 644.057	Positive charged surface: 367.187	Negative charged surface: 276.87	Volume: 327.625
Hydrophobic surface: 529.469	Hydrophilic surface: 114.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.