MMsINC Database Search


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MMsINC code: MMs00060556

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1CCCC1C(CC(=O)NCc1ccccc1)C(O)=O

InChI:

InChI=1/C15H19NO4/c17-14(16-10-11-5-2-1-3-6-11)9-12(15(18)19)13-7-4-8-20-13/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H,18,19)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4157 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -1.86027	SlogP: 1.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0675917	Sterimol/B1: 3.09774	Sterimol/B2: 3.39865	Sterimol/B3: 4.09309
Sterimol/B4: 5.21708	Sterimol/L: 16.7172

Surface and Volume Properties
Accessible surface: 531.683	Positive charged surface: 362.614	Negative charged surface: 169.069	Volume: 266.625
Hydrophobic surface: 414.594	Hydrophilic surface: 117.089

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00060557
ASINEX-ZINC00031893