MMsINC Database Search


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MMsINC code: MMs00376664

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O=C1N(C(CC(C)C)C(OC)=O)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C21H21NO4/c1-11(2)10-16(21(25)26-3)22-19(23)14-8-6-12-4-5-13-7-9-15(20(22)24)18(14)17(12)13/h6-9,11,16H,4-5,10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1924 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -6.626	SlogP: 3.12204	Reactive groups: 0

Topological Properties
Globularity: 0.178541	Sterimol/B1: 2.53839	Sterimol/B2: 4.04527	Sterimol/B3: 4.79755
Sterimol/B4: 7.98259	Sterimol/L: 14.6407

Surface and Volume Properties
Accessible surface: 583.2	Positive charged surface: 378.456	Negative charged surface: 193.923	Volume: 334.375
Hydrophobic surface: 479.554	Hydrophilic surface: 103.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.