MMsINC Database Search


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MMsINC code: MMs02715267

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1C(C(N(CC1=O)C(OC(C)(C)C)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.811 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.80838	SlogP: 4.4539	Reactive groups: 0

Topological Properties
Globularity: 0.163208	Sterimol/B1: 2.71685	Sterimol/B2: 5.09312	Sterimol/B3: 5.76305
Sterimol/B4: 7.22113	Sterimol/L: 15.687

Surface and Volume Properties
Accessible surface: 597.431	Positive charged surface: 367.355	Negative charged surface: 230.076	Volume: 344.125
Hydrophobic surface: 465.584	Hydrophilic surface: 131.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.