MMsINC Database Search


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MMsINC code: MMs00482569

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

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

InChI:

InChI=1/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(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)=-0.0866317 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.94781	SlogP: 0.7093	Reactive groups: 0

Topological Properties
Globularity: 0.0451149	Sterimol/B1: 2.95258	Sterimol/B2: 3.04006	Sterimol/B3: 3.60871
Sterimol/B4: 5.09869	Sterimol/L: 17.0534

Surface and Volume Properties
Accessible surface: 495.785	Positive charged surface: 294.203	Negative charged surface: 201.583	Volume: 226
Hydrophobic surface: 326.385	Hydrophilic surface: 169.4

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:

MMs00482568
BACHEM-ZINC01709615