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MMsINC code: MMs01430054

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)NCCCc1ccccc1)=O

InChI:

InChI=1/C18H19NO5/c20-14-8-9-15(16(21)11-14)18(23)24-12-17(22)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,20-21H,4,7,10,12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7646 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.24642	SlogP: 2.00357	Reactive groups: 0

Topological Properties
Globularity: 0.0228653	Sterimol/B1: 3.56082	Sterimol/B2: 3.59847	Sterimol/B3: 3.73512
Sterimol/B4: 4.87831	Sterimol/L: 21.4399

Surface and Volume Properties
Accessible surface: 627.238	Positive charged surface: 396.161	Negative charged surface: 231.078	Volume: 312.5
Hydrophobic surface: 447.9	Hydrophilic surface: 179.338

Pharmacophoric Properties
Hydrogen bond donors: 3	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.