MMsINC Database Search


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MMsINC code: MMs00260851

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1)C(=O)NCCCC(=O)[O-]

InChI:

InChI=1/C12H15NO4/c1-17-10-6-4-9(5-7-10)12(16)13-8-2-3-11(14)15/h4-7H,2-3,8H2,1H3,(H,13,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6551 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.92137	SlogP: -0.0449	Reactive groups: 0

Topological Properties
Globularity: 0.0181239	Sterimol/B1: 2.54669	Sterimol/B2: 2.66245	Sterimol/B3: 2.84872
Sterimol/B4: 5.81336	Sterimol/L: 17.1509

Surface and Volume Properties
Accessible surface: 483.194	Positive charged surface: 306.817	Negative charged surface: 176.377	Volume: 225.5
Hydrophobic surface: 327.754	Hydrophilic surface: 155.44

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

MMs00260850
ASINEX-ZINC02026807