MMsINC Database Search


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MMsINC code: MMs00376663

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7535 kcal/mol

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

Topological Properties
Globularity: 0.183271	Sterimol/B1: 2.31609	Sterimol/B2: 2.76388	Sterimol/B3: 6.58593
Sterimol/B4: 7.76361	Sterimol/L: 14.6531

Surface and Volume Properties
Accessible surface: 576.047	Positive charged surface: 380.624	Negative charged surface: 186.023	Volume: 333.75
Hydrophobic surface: 472.632	Hydrophilic surface: 103.415

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.