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MMsINC code: MMs00483642

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(Cc1ccccc1)C(C(NC(OCc1ccccc1)=O)C(O)=O)C

InChI:

InChI=1/C19H21NO5/c1-14(24-12-15-8-4-2-5-9-15)17(18(21)22)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7458 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.84142	SlogP: 3.5041	Reactive groups: 0

Topological Properties
Globularity: 0.118843	Sterimol/B1: 2.16487	Sterimol/B2: 2.85955	Sterimol/B3: 6.4636
Sterimol/B4: 7.59337	Sterimol/L: 16.2219

Surface and Volume Properties
Accessible surface: 641.967	Positive charged surface: 374.238	Negative charged surface: 267.729	Volume: 330.125
Hydrophobic surface: 489.521	Hydrophilic surface: 152.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00483643
BACHEM-ZINC02555075