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MMsINC code: MMs01316584

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NCCCc1ccccc1)=O

InChI:

InChI=1/C20H23NO5/c1-24-16-11-6-12-17(25-2)19(16)20(23)26-14-18(22)21-13-7-10-15-8-4-3-5-9-15/h3-6,8-9,11-12H,7,10,13-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1311 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.07108	SlogP: 2.60957	Reactive groups: 0

Topological Properties
Globularity: 0.0250851	Sterimol/B1: 2.35234	Sterimol/B2: 3.41836	Sterimol/B3: 3.86573
Sterimol/B4: 9.52391	Sterimol/L: 20.9243

Surface and Volume Properties
Accessible surface: 689.26	Positive charged surface: 477.376	Negative charged surface: 211.884	Volume: 351.375
Hydrophobic surface: 591.617	Hydrophilic surface: 97.643

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.