MMsINC Database Search


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MMsINC code: MMs00502279

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8071 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.12947	SlogP: 4.70364	Reactive groups: 0

Topological Properties
Globularity: 0.0388465	Sterimol/B1: 2.13859	Sterimol/B2: 2.20786	Sterimol/B3: 4.68127
Sterimol/B4: 8.25104	Sterimol/L: 17.7841

Surface and Volume Properties
Accessible surface: 611.857	Positive charged surface: 390.03	Negative charged surface: 211.764	Volume: 326.625
Hydrophobic surface: 511.928	Hydrophilic surface: 99.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.