MMsINC Database Search


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MMsINC code: MMs02570839

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC(OCCOCC)=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2751 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.75719	SlogP: 3.20582	Reactive groups: 1

Topological Properties
Globularity: 0.0178182	Sterimol/B1: 2.31555	Sterimol/B2: 2.39459	Sterimol/B3: 4.5199
Sterimol/B4: 8.21574	Sterimol/L: 22.5703

Surface and Volume Properties
Accessible surface: 699.339	Positive charged surface: 459.93	Negative charged surface: 239.409	Volume: 348.625
Hydrophobic surface: 581.245	Hydrophilic surface: 118.094

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.