MMsINC Database Search


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MMsINC code: MMs00419686

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O(CCN1CCCC1=O)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H15NO4/c15-12-2-1-7-14(12)8-9-18-11-5-3-10(4-6-11)13(16)17/h3-6H,1-2,7-9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3278 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -1.96422	SlogP: 0.0513	Reactive groups: 0

Topological Properties
Globularity: 0.0773429	Sterimol/B1: 2.4335	Sterimol/B2: 3.63071	Sterimol/B3: 3.75917
Sterimol/B4: 4.82837	Sterimol/L: 14.8985

Surface and Volume Properties
Accessible surface: 475.524	Positive charged surface: 289.721	Negative charged surface: 185.803	Volume: 234.125
Hydrophobic surface: 344.612	Hydrophilic surface: 130.912

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00419685
ASINEX-ZINC04975449