MMsINC Database Search


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MMsINC code: MMs02370379

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC1CCC1C(=O)[O-]

InChI:

InChI=1/C13H15NO4/c15-12(16)10-6-7-11(10)14-13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,17)(H,15,16)/p-1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.82856 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.17298	SlogP: 0.7077	Reactive groups: 0

Topological Properties
Globularity: 0.096327	Sterimol/B1: 3.55287	Sterimol/B2: 4.09572	Sterimol/B3: 4.10889
Sterimol/B4: 4.82005	Sterimol/L: 14.3008

Surface and Volume Properties
Accessible surface: 483.449	Positive charged surface: 172.192	Negative charged surface: 181.205	Volume: 232.375
Hydrophobic surface: 352.593	Hydrophilic surface: 130.856

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

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:

MMs02370378
NCID-ZINC01767983