MMsINC Database Search


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MMsINC code: MMs02617498

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1C)C)C(O)=O

InChI:

InChI=1/C16H23NO4/c1-10-6-7-12(11(2)8-10)9-13(14(18)19)17-15(20)21-16(3,4)5/h6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2334 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.59461	SlogP: 2.82381	Reactive groups: 0

Topological Properties
Globularity: 0.155443	Sterimol/B1: 2.25719	Sterimol/B2: 3.67705	Sterimol/B3: 4.17954
Sterimol/B4: 9.8039	Sterimol/L: 13.3451

Surface and Volume Properties
Accessible surface: 558.076	Positive charged surface: 351.229	Negative charged surface: 206.847	Volume: 294.875
Hydrophobic surface: 393.617	Hydrophilic surface: 164.459

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

MMs02617499
PEPTECH-ZINC04241898