MMsINC Database Search


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MMsINC code: MMs01735859

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCC(=O)N(C)C)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.659 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.3035	SlogP: 2.4754	Reactive groups: 1

Topological Properties
Globularity: 0.00507876	Sterimol/B1: 2.45027	Sterimol/B2: 2.51952	Sterimol/B3: 3.20275
Sterimol/B4: 7.09959	Sterimol/L: 19.1321

Surface and Volume Properties
Accessible surface: 598.825	Positive charged surface: 385.77	Negative charged surface: 213.055	Volume: 314.125
Hydrophobic surface: 475.599	Hydrophilic surface: 123.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.