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MMsINC code: MMs02616271

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1C)CC(O)=O

InChI:

InChI=1/C16H23NO4/c1-11-7-5-6-8-12(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)=40.8788 kcal/mol

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

Topological Properties
Globularity: 0.161888	Sterimol/B1: 2.17944	Sterimol/B2: 5.39667	Sterimol/B3: 5.85515
Sterimol/B4: 6.67198	Sterimol/L: 12.8511

Surface and Volume Properties
Accessible surface: 544.696	Positive charged surface: 349.301	Negative charged surface: 195.395	Volume: 293.375
Hydrophobic surface: 382.708	Hydrophilic surface: 161.988

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

MMs02616272
PEPTECH-ZINC02385818