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MMsINC code: MMs03570416

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(C(C)(C)C)C(=O)NC1CC(c2c1cccc2)C(O)=O

InChI:

InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-12-8-11(13(17)18)9-6-4-5-7-10(9)12/h4-7,11-12H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6638 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.8455	SlogP: 2.9198	Reactive groups: 0

Topological Properties
Globularity: 0.0829885	Sterimol/B1: 3.46073	Sterimol/B2: 3.66283	Sterimol/B3: 4.03445
Sterimol/B4: 5.60927	Sterimol/L: 14.7904

Surface and Volume Properties
Accessible surface: 507.848	Positive charged surface: 325.142	Negative charged surface: 182.706	Volume: 268.375
Hydrophobic surface: 330.168	Hydrophilic surface: 177.68

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03570417
PUBCHEM-ZINC06159297