MMsINC Database Search


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MMsINC code: MMs01470132

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)NCCC(C)C

InChI:

InChI=1/C21H23NO4/c1-15(2)12-13-22-19(23)14-26-21(25)18-10-8-17(9-11-18)20(24)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.933 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.57141	SlogP: 3.2367	Reactive groups: 0

Topological Properties
Globularity: 0.0126014	Sterimol/B1: 2.5015	Sterimol/B2: 3.36602	Sterimol/B3: 3.47831
Sterimol/B4: 7.51468	Sterimol/L: 21.6915

Surface and Volume Properties
Accessible surface: 669.695	Positive charged surface: 408.536	Negative charged surface: 261.159	Volume: 353.625
Hydrophobic surface: 503.49	Hydrophilic surface: 166.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.