MMsINC Database Search


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MMsINC code: MMs01180697

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1cc2OCOc2cc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.641 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.11302	SlogP: 3.91497	Reactive groups: 0

Topological Properties
Globularity: 0.109473	Sterimol/B1: 2.48629	Sterimol/B2: 3.09805	Sterimol/B3: 5.10604
Sterimol/B4: 8.7134	Sterimol/L: 16.6096

Surface and Volume Properties
Accessible surface: 595.244	Positive charged surface: 400.686	Negative charged surface: 194.558	Volume: 341
Hydrophobic surface: 462.379	Hydrophilic surface: 132.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.