MMsINC Database Search


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MMsINC code: MMs00098327

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1ccc(cc1C)-c1nc(c2cc(OC)c(OC)cc2c1)C

InChI:

InChI=1/C20H21NO3/c1-12-8-14(6-7-18(12)22-3)17-9-15-10-19(23-4)20(24-5)11-16(15)13(2)21-17/h6-11H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.752 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.0248	SlogP: 4.54444	Reactive groups: 0

Topological Properties
Globularity: 0.00969737	Sterimol/B1: 2.38555	Sterimol/B2: 2.51192	Sterimol/B3: 3.08273
Sterimol/B4: 8.25697	Sterimol/L: 17.9247

Surface and Volume Properties
Accessible surface: 596.129	Positive charged surface: 435.539	Negative charged surface: 144.651	Volume: 323.375
Hydrophobic surface: 564.3	Hydrophilic surface: 31.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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.