MMsINC Database Search


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MMsINC code: MMs02145840

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C13H15NO5/c1-8(15)14-12(13(17)18)7-10-3-5-11(6-4-10)19-9(2)16/h3-6,12H,7H2,1-2H3,(H,14,15)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1021 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.9492	SlogP: 0.74367	Reactive groups: 0

Topological Properties
Globularity: 0.0680984	Sterimol/B1: 2.0588	Sterimol/B2: 3.24254	Sterimol/B3: 3.77658
Sterimol/B4: 7.51591	Sterimol/L: 14.8071

Surface and Volume Properties
Accessible surface: 497.8	Positive charged surface: 284.492	Negative charged surface: 213.308	Volume: 244.5
Hydrophobic surface: 328.48	Hydrophilic surface: 169.32

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02145841
MAYBRIDGE-ZINC00170173