MMsINC Database Search


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MMsINC code: MMs01581203

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1cc(O)c(OC)cc1

InChI:

InChI=1/C16H17NO5/c1-20-11-5-6-12(15(9-11)22-3)16(19)17-10-4-7-14(21-2)13(18)8-10/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)=113.712 kcal/mol

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

Topological Properties
Globularity: 0.0253062	Sterimol/B1: 2.10667	Sterimol/B2: 3.19647	Sterimol/B3: 3.22099
Sterimol/B4: 7.89654	Sterimol/L: 18.1719

Surface and Volume Properties
Accessible surface: 557.402	Positive charged surface: 419.648	Negative charged surface: 137.754	Volume: 283.25
Hydrophobic surface: 453.135	Hydrophilic surface: 104.267

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.