MMsINC Database Search


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MMsINC code: MMs02664128

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C16H17NO5/c1-20-13-9-15(22-3)14(21-2)8-12(13)16(19)17-10-5-4-6-11(18)7-10/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)=111.72 kcal/mol

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

Topological Properties
Globularity: 0.03228	Sterimol/B1: 2.46042	Sterimol/B2: 2.94499	Sterimol/B3: 3.21666
Sterimol/B4: 9.67719	Sterimol/L: 16.4086

Surface and Volume Properties
Accessible surface: 555.721	Positive charged surface: 418.759	Negative charged surface: 136.962	Volume: 282.5
Hydrophobic surface: 451.636	Hydrophilic surface: 104.085

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.