MMsINC Database Search


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MMsINC code: MMs00595955

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H21NO3/c1-20(2,3)14-8-10-15(11-9-14)24-13-12-21-18(22)16-6-4-5-7-17(16)19(21)23/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8714 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.79903	SlogP: 3.6591	Reactive groups: 0

Topological Properties
Globularity: 0.0850503	Sterimol/B1: 3.10854	Sterimol/B2: 4.38278	Sterimol/B3: 4.98267
Sterimol/B4: 5.36616	Sterimol/L: 16.4814

Surface and Volume Properties
Accessible surface: 587.788	Positive charged surface: 360.833	Negative charged surface: 226.955	Volume: 321.125
Hydrophobic surface: 462.994	Hydrophilic surface: 124.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.