MMsINC Database Search


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MMsINC code: MMs01445973

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)COCC)c(Oc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.647 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.98199	SlogP: 3.6505	Reactive groups: 1

Topological Properties
Globularity: 0.0254264	Sterimol/B1: 3.26546	Sterimol/B2: 3.4007	Sterimol/B3: 3.43894
Sterimol/B4: 8.44895	Sterimol/L: 20.6988

Surface and Volume Properties
Accessible surface: 660.643	Positive charged surface: 390.255	Negative charged surface: 270.388	Volume: 329.5
Hydrophobic surface: 535.908	Hydrophilic surface: 124.735

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.