MMsINC Database Search


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MMsINC code: MMs01270118

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)COC(=O)c1cc(N(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.197 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.52212	SlogP: 2.6176	Reactive groups: 0

Topological Properties
Globularity: 0.00546463	Sterimol/B1: 2.48086	Sterimol/B2: 2.50932	Sterimol/B3: 4.44436
Sterimol/B4: 5.55128	Sterimol/L: 19.0262

Surface and Volume Properties
Accessible surface: 593.648	Positive charged surface: 368.997	Negative charged surface: 224.651	Volume: 316.125
Hydrophobic surface: 434.167	Hydrophilic surface: 159.481

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