MMsINC Database Search


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MMsINC code: MMs01736677

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1cc2c(cc1OC)cc(nc2Cc1ccc(OC)cc1)C

InChI:

InChI=1/C20H21NO3/c1-13-9-15-11-19(23-3)20(24-4)12-17(15)18(21-13)10-14-5-7-16(22-2)8-6-14/h5-9,11-12H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.751 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.425	SlogP: 4.15979	Reactive groups: 0

Topological Properties
Globularity: 0.166936	Sterimol/B1: 1.969	Sterimol/B2: 3.69191	Sterimol/B3: 4.36947
Sterimol/B4: 10.5754	Sterimol/L: 14.8714

Surface and Volume Properties
Accessible surface: 583.646	Positive charged surface: 432.31	Negative charged surface: 141.561	Volume: 322.875
Hydrophobic surface: 551.152	Hydrophilic surface: 32.494

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.