MMsINC Database Search


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MMsINC code: MMs01362984

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1ccccc1\C=C\C(OCC(=O)N1CCCc2c1cccc2)=O

InChI:

InChI=1/C21H21NO4/c1-25-19-11-5-3-8-17(19)12-13-21(24)26-15-20(23)22-14-6-9-16-7-2-4-10-18(16)22/h2-5,7-8,10-13H,6,9,14-15H2,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.451 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.59889	SlogP: 3.23097	Reactive groups: 0

Topological Properties
Globularity: 0.00759986	Sterimol/B1: 2.61513	Sterimol/B2: 2.90005	Sterimol/B3: 3.07362
Sterimol/B4: 7.43859	Sterimol/L: 19.2862

Surface and Volume Properties
Accessible surface: 646.919	Positive charged surface: 411.253	Negative charged surface: 235.665	Volume: 341.5
Hydrophobic surface: 571.782	Hydrophilic surface: 75.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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.