MMsINC Database Search


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MMsINC code: MMs02616276

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1cc(ccc1)C)CC(O)=O

InChI:

InChI=1/C16H23NO4/c1-11-6-5-7-12(8-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6793 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.00261	SlogP: 2.90549	Reactive groups: 0

Topological Properties
Globularity: 0.163869	Sterimol/B1: 2.169	Sterimol/B2: 2.2954	Sterimol/B3: 5.20093
Sterimol/B4: 10.9515	Sterimol/L: 12.2377

Surface and Volume Properties
Accessible surface: 560.006	Positive charged surface: 355.85	Negative charged surface: 204.155	Volume: 294
Hydrophobic surface: 391.238	Hydrophilic surface: 168.768

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

MMs02616277
PEPTECH-ZINC02385822