MMsINC Database Search


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MMsINC code: MMs02367214

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(C)c1ccc(cc1C)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C13H17NO4/c1-8-6-10(4-5-12(8)18-3)7-11(13(16)17)14-9(2)15/h4-6,11H,7H2,1-3H3,(H,14,15)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0574 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.06698	SlogP: -0.19931	Reactive groups: 0

Topological Properties
Globularity: 0.159985	Sterimol/B1: 2.1169	Sterimol/B2: 2.78787	Sterimol/B3: 5.11637
Sterimol/B4: 6.98123	Sterimol/L: 13.6375

Surface and Volume Properties
Accessible surface: 483.533	Positive charged surface: 313.482	Negative charged surface: 170.052	Volume: 244.125
Hydrophobic surface: 361.283	Hydrophilic surface: 122.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02367213
NCID-ZINC01760921