MMsINC Database Search


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MMsINC code: MMs00848354

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(CC)c1ccccc1N1CC(CC1=O)C(O)=O

InChI:

InChI=1/C13H15NO4/c1-2-18-11-6-4-3-5-10(11)14-8-9(13(16)17)7-12(14)15/h3-6,9H,2,7-8H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7262 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.64165	SlogP: 1.5228	Reactive groups: 0

Topological Properties
Globularity: 0.114977	Sterimol/B1: 2.18361	Sterimol/B2: 3.54427	Sterimol/B3: 4.15103
Sterimol/B4: 8.90587	Sterimol/L: 12.7996

Surface and Volume Properties
Accessible surface: 473.959	Positive charged surface: 302.293	Negative charged surface: 171.666	Volume: 234.375
Hydrophobic surface: 322.103	Hydrophilic surface: 151.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00848355
CHEMDIV-ZINC00266699