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MMsINC code: MMs01868309

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

Oc1ccc(cc1)CC(N1C(=O)C2C(CCCC2)C1=O)C(O)=O

InChI:

InChI=1/C17H19NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h5-8,12-14,19H,1-4,9H2,(H,22,23)/t12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2661 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -2.75231	SlogP: 1.56307	Reactive groups: 0

Topological Properties
Globularity: 0.155329	Sterimol/B1: 3.70077	Sterimol/B2: 4.26779	Sterimol/B3: 5.19784
Sterimol/B4: 5.80014	Sterimol/L: 13.4814

Surface and Volume Properties
Accessible surface: 513.231	Positive charged surface: 325.675	Negative charged surface: 187.556	Volume: 288.25
Hydrophobic surface: 340.063	Hydrophilic surface: 173.168

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01868310
IBS-ZINC02450422