MMsINC Database Search


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MMsINC code: MMs01654093

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC(=O)N(CC)CC)c1ccc(cc1)C(=O)\C=C\c1cc(O)ccc1

InChI:

InChI=1/C21H23NO4/c1-3-22(4-2)21(25)15-26-19-11-9-17(10-12-19)20(24)13-8-16-6-5-7-18(23)14-16/h5-14,23H,3-4,15H2,1-2H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7716 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.37294	SlogP: 3.5355	Reactive groups: 1

Topological Properties
Globularity: 0.0183025	Sterimol/B1: 2.04169	Sterimol/B2: 2.56029	Sterimol/B3: 4.74854
Sterimol/B4: 8.11615	Sterimol/L: 21.2499

Surface and Volume Properties
Accessible surface: 660.727	Positive charged surface: 382.172	Negative charged surface: 278.555	Volume: 355.125
Hydrophobic surface: 492.49	Hydrophilic surface: 168.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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.