MMsINC Database Search


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MMsINC code: MMs00696904

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CCCC(=O)Nc1ccccc1C(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H23NO5/c1-3-25-20(23)17-7-4-5-8-18(17)21-19(22)9-6-14-26-16-12-10-15(24-2)11-13-16/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1199 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.2747	SlogP: 3.6696	Reactive groups: 0

Topological Properties
Globularity: 0.0170604	Sterimol/B1: 2.57343	Sterimol/B2: 2.58569	Sterimol/B3: 3.68696
Sterimol/B4: 9.45703	Sterimol/L: 20.7977

Surface and Volume Properties
Accessible surface: 684.669	Positive charged surface: 474.156	Negative charged surface: 210.512	Volume: 351.75
Hydrophobic surface: 581.503	Hydrophilic surface: 103.166

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.