MMsINC Database Search


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MMsINC code: MMs01520618

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O1c2cc(OCC(=O)NCc3cc(OC)c(OC)cc3)ccc2C=CC1=O

InChI:

InChI=1/C20H19NO6/c1-24-16-7-3-13(9-18(16)25-2)11-21-19(22)12-26-15-6-4-14-5-8-20(23)27-17(14)10-15/h3-10H,11-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.155 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.86261	SlogP: 2.5976	Reactive groups: 0

Topological Properties
Globularity: 0.0573787	Sterimol/B1: 2.23602	Sterimol/B2: 3.27212	Sterimol/B3: 4.77857
Sterimol/B4: 7.12236	Sterimol/L: 21.1729

Surface and Volume Properties
Accessible surface: 667.061	Positive charged surface: 446.107	Negative charged surface: 220.955	Volume: 340.75
Hydrophobic surface: 518.353	Hydrophilic surface: 148.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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.