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MMsINC code: MMs00498083

Type: Neutral
Formula: C₁₉H₂₇NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(NC(=O)C1CCCCC1)CC(O)=O

InChI:

InChI=1/C19H27NO4/c1-13(2)24-16-10-8-14(9-11-16)17(12-18(21)22)20-19(23)15-6-4-3-5-7-15/h8-11,13,15,17H,3-7,12H2,1-2H3,(H,20,23)(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.688 kcal/mol

Physical Properties
Molecular Weight: 333.428 g/mol	logS: -3.96809	SlogP: 3.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0584487	Sterimol/B1: 3.42376	Sterimol/B2: 4.16656	Sterimol/B3: 4.73262
Sterimol/B4: 6.14066	Sterimol/L: 17.8728

Surface and Volume Properties
Accessible surface: 618.876	Positive charged surface: 429.688	Negative charged surface: 189.188	Volume: 334.125
Hydrophobic surface: 456.47	Hydrophilic surface: 162.406

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00498084
CHEMBLOCK-ZINC00104989