MMsINC Database Search


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MMsINC code: MMs02304786

Type: Neutral
Formula: C₁₉H₂₅NO₄

SMILES:

O(C)c1ccc(cc1)C(NC(CO)(CO)CO)Cc1ccccc1

InChI:

InChI=1/C19H25NO4/c1-24-17-9-7-16(8-10-17)18(11-15-5-3-2-4-6-15)20-19(12-21,13-22)14-23/h2-10,18,20-23H,11-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.92 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -2.39751	SlogP: 1.37977	Reactive groups: 0

Topological Properties
Globularity: 0.149809	Sterimol/B1: 3.12799	Sterimol/B2: 3.42519	Sterimol/B3: 4.76931
Sterimol/B4: 7.01386	Sterimol/L: 16.2799

Surface and Volume Properties
Accessible surface: 557.527	Positive charged surface: 419.208	Negative charged surface: 138.319	Volume: 335.125
Hydrophobic surface: 454.667	Hydrophilic surface: 102.86

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

MMs02304787
NCID-ZINC01668724