MMsINC Database Search


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MMsINC code: MMs02282091

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(C(=O)c1ccccc1NCCCC(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2538 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.90305	SlogP: 0.4152	Reactive groups: 0

Topological Properties
Globularity: 0.0199749	Sterimol/B1: 1.969	Sterimol/B2: 2.38423	Sterimol/B3: 2.38737
Sterimol/B4: 8.69312	Sterimol/L: 14.3474

Surface and Volume Properties
Accessible surface: 468.593	Positive charged surface: 305.062	Negative charged surface: 163.531	Volume: 223.5
Hydrophobic surface: 332.189	Hydrophilic surface: 136.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02282090
NCID-ZINC01639968