MMsINC Database Search


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MMsINC code: MMs02304782

Type: Neutral
Formula: C₁₉H₂₄ClNO₄

SMILES:

Clc1ccc(cc1)CC(NC(CO)(CO)CO)c1ccc(OC)cc1

InChI:

InChI=1/C19H24ClNO4/c1-25-17-8-4-15(5-9-17)18(21-19(11-22,12-23)13-24)10-14-2-6-16(20)7-3-14/h2-9,18,21-24H,10-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.79 kcal/mol

Physical Properties
Molecular Weight: 365.857 g/mol	logS: -3.1318	SlogP: 2.03317	Reactive groups: 0

Topological Properties
Globularity: 0.147436	Sterimol/B1: 3.12278	Sterimol/B2: 3.40196	Sterimol/B3: 4.77003
Sterimol/B4: 7.0347	Sterimol/L: 17.4977

Surface and Volume Properties
Accessible surface: 584.136	Positive charged surface: 393.503	Negative charged surface: 190.634	Volume: 347.75
Hydrophobic surface: 480.787	Hydrophilic surface: 103.349

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02304783
NCID-ZINC01668722