MMsINC Database Search


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MMsINC code: MMs01548911

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NCc2cc(OC)ccc2)=O)c1C

InChI:

InChI=1/C21H20N2O5/c1-14-19(20(23-28-14)16-8-4-3-5-9-16)21(25)27-13-18(24)22-12-15-7-6-10-17(11-15)26-2/h3-11H,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.548 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.11238	SlogP: 3.39822	Reactive groups: 0

Topological Properties
Globularity: 0.0273737	Sterimol/B1: 2.26123	Sterimol/B2: 3.56816	Sterimol/B3: 3.64992
Sterimol/B4: 10.2763	Sterimol/L: 19.3041

Surface and Volume Properties
Accessible surface: 682.355	Positive charged surface: 401.591	Negative charged surface: 280.764	Volume: 358.125
Hydrophobic surface: 557.39	Hydrophilic surface: 124.965

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.