MMsINC Database Search


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MMsINC code: MMs02664129

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C16H17NO5/c1-20-13-9-15(22-3)14(21-2)8-12(13)16(19)17-10-4-6-11(18)7-5-10/h4-9,18H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.038 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.14406	SlogP: 2.6703	Reactive groups: 0

Topological Properties
Globularity: 0.0202522	Sterimol/B1: 2.40308	Sterimol/B2: 2.4783	Sterimol/B3: 3.04271
Sterimol/B4: 9.71093	Sterimol/L: 17.018

Surface and Volume Properties
Accessible surface: 552.015	Positive charged surface: 415.399	Negative charged surface: 136.616	Volume: 283
Hydrophobic surface: 448.069	Hydrophilic surface: 103.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.