MMsINC Database Search


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MMsINC code: MMs00536398

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8936 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.90857	SlogP: 2.9384	Reactive groups: 0

Topological Properties
Globularity: 0.0396356	Sterimol/B1: 2.52769	Sterimol/B2: 2.87198	Sterimol/B3: 4.03589
Sterimol/B4: 7.12605	Sterimol/L: 20.5639

Surface and Volume Properties
Accessible surface: 637.09	Positive charged surface: 380.252	Negative charged surface: 256.838	Volume: 328.75
Hydrophobic surface: 500.549	Hydrophilic surface: 136.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.