MMsINC Database Search


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MMsINC code: MMs01825320

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(CCC(C)C)c1ccccc1C(=O)NCCCC(O)=O

InChI:

InChI=1/C16H23NO4/c1-12(2)9-11-21-14-7-4-3-6-13(14)16(20)17-10-5-8-15(18)19/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2281 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.22034	SlogP: 2.7061	Reactive groups: 0

Topological Properties
Globularity: 0.0216499	Sterimol/B1: 2.07828	Sterimol/B2: 2.41078	Sterimol/B3: 3.78588
Sterimol/B4: 9.10998	Sterimol/L: 18.533

Surface and Volume Properties
Accessible surface: 585.965	Positive charged surface: 400.258	Negative charged surface: 185.707	Volume: 295.5
Hydrophobic surface: 409.209	Hydrophilic surface: 176.756

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01825321
IBS-ZINC02292145