MMsINC Database Search


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MMsINC code: MMs01247189

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cc(OC)ccc2)C)c(OC)cc1

InChI:

InChI=1/C18H18ClNO5/c1-11(25-18(22)12-5-4-6-14(9-12)23-2)17(21)20-15-10-13(19)7-8-16(15)24-3/h4-11H,1-3H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.615 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.9253	SlogP: 3.5412	Reactive groups: 0

Topological Properties
Globularity: 0.0544521	Sterimol/B1: 2.11328	Sterimol/B2: 3.385	Sterimol/B3: 6.18838
Sterimol/B4: 7.52469	Sterimol/L: 18.6649

Surface and Volume Properties
Accessible surface: 630.695	Positive charged surface: 381.004	Negative charged surface: 249.69	Volume: 328.375
Hydrophobic surface: 528.589	Hydrophilic surface: 102.106

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.