MMsINC Database Search


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MMsINC code: MMs00647308

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C21H21NO4/c1-21(2,3)14-8-10-15(11-9-14)26-18(23)12-13-22-19(24)16-6-4-5-7-17(16)20(22)25/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4149 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.97673	SlogP: 3.5758	Reactive groups: 0

Topological Properties
Globularity: 0.0254092	Sterimol/B1: 2.49358	Sterimol/B2: 2.96477	Sterimol/B3: 4.6067
Sterimol/B4: 4.96792	Sterimol/L: 20.1917

Surface and Volume Properties
Accessible surface: 629.989	Positive charged surface: 369.138	Negative charged surface: 260.851	Volume: 343
Hydrophobic surface: 469.262	Hydrophilic surface: 160.727

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.