MMsINC Database Search


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MMsINC code: MMs02175983

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)Cc1c2cc(OC)c(OC)cc2cnc1

InChI:

InChI=1/C20H21NO4/c1-22-17-6-5-13(8-18(17)23-2)7-14-11-21-12-15-9-19(24-3)20(25-4)10-16(14)15/h5-6,8-12H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.287 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.00907	SlogP: 3.85997	Reactive groups: 0

Topological Properties
Globularity: 0.153589	Sterimol/B1: 2.26199	Sterimol/B2: 5.62158	Sterimol/B3: 5.69348
Sterimol/B4: 5.87385	Sterimol/L: 15.7202

Surface and Volume Properties
Accessible surface: 571.261	Positive charged surface: 456.807	Negative charged surface: 105.055	Volume: 329.25
Hydrophobic surface: 519.762	Hydrophilic surface: 51.499

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.