MMsINC Database Search


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MMsINC code: MMs00667737

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C21H21NO4/c1-4-21(2,3)14-9-11-15(12-10-14)26-18(23)13-22-19(24)16-7-5-6-8-17(16)20(22)25/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9441 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -6.61003	SlogP: 3.5758	Reactive groups: 0

Topological Properties
Globularity: 0.0739832	Sterimol/B1: 2.97537	Sterimol/B2: 3.39906	Sterimol/B3: 5.28984
Sterimol/B4: 5.38533	Sterimol/L: 18.0706

Surface and Volume Properties
Accessible surface: 616.092	Positive charged surface: 357.061	Negative charged surface: 259.031	Volume: 341.125
Hydrophobic surface: 447.529	Hydrophilic surface: 168.563

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.