MMsINC Database Search


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MMsINC code: MMs01520699

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1c2cc(OCC(=O)NCCc3cc(OC)c(OC)cc3)ccc2C=CC1=O

InChI:

InChI=1/C21H21NO6/c1-25-17-7-3-14(11-19(17)26-2)9-10-22-20(23)13-27-16-6-4-15-5-8-21(24)28-18(15)12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.017 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.92408	SlogP: 2.37367	Reactive groups: 0

Topological Properties
Globularity: 0.0368019	Sterimol/B1: 2.15362	Sterimol/B2: 3.53945	Sterimol/B3: 4.55204
Sterimol/B4: 7.29522	Sterimol/L: 22.9264

Surface and Volume Properties
Accessible surface: 693.217	Positive charged surface: 465.938	Negative charged surface: 227.279	Volume: 358
Hydrophobic surface: 545.897	Hydrophilic surface: 147.32

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.