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MMsINC code: MMs01430019

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C17H17NO5/c1-11(12-5-3-2-4-6-12)18-16(21)10-23-17(22)14-8-7-13(19)9-15(14)20/h2-9,11,19-20H,10H2,1H3,(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6816 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.31039	SlogP: 2.2275	Reactive groups: 0

Topological Properties
Globularity: 0.0352055	Sterimol/B1: 2.23428	Sterimol/B2: 2.42422	Sterimol/B3: 5.21285
Sterimol/B4: 6.01015	Sterimol/L: 18.779

Surface and Volume Properties
Accessible surface: 583.85	Positive charged surface: 349.84	Negative charged surface: 234.01	Volume: 293.375
Hydrophobic surface: 397.046	Hydrophilic surface: 186.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.