MMsINC Database Search


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MMsINC code: MMs00645982

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1C(C)(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3155 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -6.25528	SlogP: 3.49412	Reactive groups: 0

Topological Properties
Globularity: 0.10886	Sterimol/B1: 2.57299	Sterimol/B2: 2.60551	Sterimol/B3: 5.56418
Sterimol/B4: 7.37278	Sterimol/L: 16.3847

Surface and Volume Properties
Accessible surface: 596.84	Positive charged surface: 353.927	Negative charged surface: 242.913	Volume: 339.625
Hydrophobic surface: 462.698	Hydrophilic surface: 134.142

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.