MMsINC Database Search


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MMsINC code: MMs01447325

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1N1CC(CC1=O)C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.779 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.04881	SlogP: 0.10642	Reactive groups: 0

Topological Properties
Globularity: 0.0662197	Sterimol/B1: 2.6633	Sterimol/B2: 3.07954	Sterimol/B3: 3.11491
Sterimol/B4: 6.91224	Sterimol/L: 13.6039

Surface and Volume Properties
Accessible surface: 451.834	Positive charged surface: 281.725	Negative charged surface: 170.109	Volume: 232.875
Hydrophobic surface: 321.195	Hydrophilic surface: 130.639

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01447324
ENAMINE-ZINC03445831