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MMsINC code: MMs00017424

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C(C)(C)C)C(=O)NC1(CCc2c(C1)cccc2)C(O)=O

InChI:

InChI=1/C16H21NO4/c1-15(2,3)21-14(20)17-16(13(18)19)9-8-11-6-4-5-7-12(11)10-16/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1015 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.03241	SlogP: 2.52334	Reactive groups: 0

Topological Properties
Globularity: 0.187209	Sterimol/B1: 3.1859	Sterimol/B2: 3.1957	Sterimol/B3: 4.54466
Sterimol/B4: 7.28583	Sterimol/L: 12.4862

Surface and Volume Properties
Accessible surface: 512.29	Positive charged surface: 335.1	Negative charged surface: 177.19	Volume: 282.5
Hydrophobic surface: 364.158	Hydrophilic surface: 148.132

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00017425
ACROSORGANICS-ZINC04262326