MMsINC Database Search


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MMsINC code: MMs02198734

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(Cc1nc(ccc1)COc1ccccc1OC)c1ccccc1OC

InChI:

InChI=1/C21H21NO4/c1-23-18-10-3-5-12-20(18)25-14-16-8-7-9-17(22-16)15-26-21-13-6-4-11-19(21)24-2/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.268 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.1699	SlogP: 4.7896	Reactive groups: 0

Topological Properties
Globularity: 0.00455434	Sterimol/B1: 2.37391	Sterimol/B2: 2.38505	Sterimol/B3: 2.54423
Sterimol/B4: 7.44599	Sterimol/L: 19.5986

Surface and Volume Properties
Accessible surface: 659.737	Positive charged surface: 461.158	Negative charged surface: 198.579	Volume: 346.875
Hydrophobic surface: 626.567	Hydrophilic surface: 33.17

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.