MMsINC Database Search


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MMsINC code: MMs02364312

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+]([O-])ccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C20H21NO5/c1-23-17-6-5-13(10-18(17)24-2)9-16-15-12-20(26-4)19(25-3)11-14(15)7-8-21(16)22/h5-8,10-12H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.217 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.49528	SlogP: 3.09837	Reactive groups: 0

Topological Properties
Globularity: 0.13924	Sterimol/B1: 2.21123	Sterimol/B2: 2.34179	Sterimol/B3: 5.89736
Sterimol/B4: 9.05998	Sterimol/L: 15.6294

Surface and Volume Properties
Accessible surface: 598.82	Positive charged surface: 443.974	Negative charged surface: 146.11	Volume: 339.25
Hydrophobic surface: 542.439	Hydrophilic surface: 56.381

Pharmacophoric Properties
Hydrogen bond donors: 0	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.