MMsINC Database Search


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MMsINC code: MMs01720017

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C\C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H19NO5/c1-23-17-9-6-15(13-20(17)25-3)16(22)7-4-14-5-8-18(26-11-10-21)19(12-14)24-2/h4-9,12-13H,11H2,1-3H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.389 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.5424	SlogP: 3.51088	Reactive groups: 1

Topological Properties
Globularity: 0.00611444	Sterimol/B1: 2.30799	Sterimol/B2: 2.37596	Sterimol/B3: 2.38575
Sterimol/B4: 8.09596	Sterimol/L: 19.1199

Surface and Volume Properties
Accessible surface: 657.176	Positive charged surface: 445.385	Negative charged surface: 211.792	Volume: 339.875
Hydrophobic surface: 492.144	Hydrophilic surface: 165.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.