MMsINC Database Search


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MMsINC code: MMs01270308

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)c1c(C)c([nH]c1C)C(OCC)=O

InChI:

InChI=1/C18H18ClNO5/c1-4-24-18(23)16-10(2)15(11(3)20-16)17(22)25-9-14(21)12-6-5-7-13(19)8-12/h5-8,20H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3775 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.37909	SlogP: 3.50134	Reactive groups: 0

Topological Properties
Globularity: 0.0506451	Sterimol/B1: 3.30143	Sterimol/B2: 3.95215	Sterimol/B3: 5.23434
Sterimol/B4: 5.25088	Sterimol/L: 20.6203

Surface and Volume Properties
Accessible surface: 647.521	Positive charged surface: 347.134	Negative charged surface: 300.387	Volume: 329
Hydrophobic surface: 488.567	Hydrophilic surface: 158.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.