MMsINC Database Search


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MMsINC code: MMs02886940

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NCC(C(=O)[O-])C

InChI:

InChI=1/C12H15NO4/c1-9(11(14)15)7-13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.79896 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.94781	SlogP: 0.5652	Reactive groups: 0

Topological Properties
Globularity: 0.0629314	Sterimol/B1: 1.9851	Sterimol/B2: 3.21482	Sterimol/B3: 4.47675
Sterimol/B4: 4.77214	Sterimol/L: 15.5847

Surface and Volume Properties
Accessible surface: 480.823	Positive charged surface: 273.902	Negative charged surface: 206.92	Volume: 225.5
Hydrophobic surface: 317.2	Hydrophilic surface: 163.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02886939
PUBCHEM-ZINC02389774