MMsINC Database Search


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MMsINC code: MMs01039061

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C=C1C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C20H19NO5/c1-11-7-14-16(22)10-19(26-18(14)8-12(11)2)20(23)21-15-9-13(24-3)5-6-17(15)25-4/h5-10H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.948 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -5.82562	SlogP: 3.41834	Reactive groups: 1

Topological Properties
Globularity: 0.0196821	Sterimol/B1: 3.18087	Sterimol/B2: 3.31819	Sterimol/B3: 5.12926
Sterimol/B4: 6.12369	Sterimol/L: 18.1841

Surface and Volume Properties
Accessible surface: 625.538	Positive charged surface: 423.56	Negative charged surface: 201.979	Volume: 331
Hydrophobic surface: 525.856	Hydrophilic surface: 99.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.