MMsINC Database Search


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MMsINC code: MMs00424058

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CCN1c2c(cccc2C)C(O)(CC(=O)C)C1=O)c1ccccc1C

InChI:

InChI=1/C21H23NO4/c1-14-7-4-5-10-18(14)26-12-11-22-19-15(2)8-6-9-17(19)21(25,20(22)24)13-16(3)23/h4-10,25H,11-13H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.631 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -3.78713	SlogP: 3.20724	Reactive groups: 1

Topological Properties
Globularity: 0.134658	Sterimol/B1: 3.10949	Sterimol/B2: 3.84491	Sterimol/B3: 4.24897
Sterimol/B4: 9.04644	Sterimol/L: 15.0777

Surface and Volume Properties
Accessible surface: 595.777	Positive charged surface: 367.389	Negative charged surface: 228.389	Volume: 345.5
Hydrophobic surface: 537.564	Hydrophilic surface: 58.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.