MMsINC Database Search


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MMsINC code: MMs00845645

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1cc2c(cc(nc2CC)-c2ccc(OC)cc2)cc1OC

InChI:

InChI=1/C20H21NO3/c1-5-17-16-12-20(24-4)19(23-3)11-14(16)10-18(21-17)13-6-8-15(22-2)9-7-13/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.089 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.0661	SlogP: 4.48997	Reactive groups: 0

Topological Properties
Globularity: 0.0195808	Sterimol/B1: 2.05164	Sterimol/B2: 2.45538	Sterimol/B3: 3.66615
Sterimol/B4: 10.1319	Sterimol/L: 18.2158

Surface and Volume Properties
Accessible surface: 606.683	Positive charged surface: 433.345	Negative charged surface: 155.289	Volume: 322.625
Hydrophobic surface: 547.828	Hydrophilic surface: 58.855

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.