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MMsINC code: MMs00016712

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(C(C)(C)C)C(=O)N1Cc2c(CC1C(O)=O)cccc2

InChI:

InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0666 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.66318	SlogP: 2.69937	Reactive groups: 0

Topological Properties
Globularity: 0.111937	Sterimol/B1: 2.18352	Sterimol/B2: 4.31153	Sterimol/B3: 5.26866
Sterimol/B4: 5.98254	Sterimol/L: 13.7276

Surface and Volume Properties
Accessible surface: 507.231	Positive charged surface: 327.705	Negative charged surface: 179.525	Volume: 267.75
Hydrophobic surface: 363.807	Hydrophilic surface: 143.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00016713
ACROSORGANICS-ZINC04208809