MMsINC Database Search


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MMsINC code: MMs00092054

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H17NO5/c1-2-24-18(22)12-7-9-14(10-8-12)20-17(21)16-11-13-5-3-4-6-15(13)19(23)25-16/h3-10,16H,2,11H2,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.328 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.65585	SlogP: 2.58347	Reactive groups: 0

Topological Properties
Globularity: 0.00970961	Sterimol/B1: 2.51219	Sterimol/B2: 2.94454	Sterimol/B3: 3.05014
Sterimol/B4: 6.02309	Sterimol/L: 20.8051

Surface and Volume Properties
Accessible surface: 599.8	Positive charged surface: 353.454	Negative charged surface: 246.346	Volume: 316.875
Hydrophobic surface: 441.706	Hydrophilic surface: 158.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.