MMsINC Database Search


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MMsINC code: MMs00321085

Type: Ionized
Formula: C₁₄H₁₄NO₄-

SMILES:

O1CCCC1CN1Cc2c(c(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C14H15NO4/c16-13-12-9(3-1-5-11(12)14(17)18)7-15(13)8-10-4-2-6-19-10/h1,3,5,10H,2,4,6-8H2,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0992 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -2.47229	SlogP: 0.4513	Reactive groups: 0

Topological Properties
Globularity: 0.0793029	Sterimol/B1: 3.1449	Sterimol/B2: 3.20827	Sterimol/B3: 3.96543
Sterimol/B4: 6.14786	Sterimol/L: 13.7484

Surface and Volume Properties
Accessible surface: 470.487	Positive charged surface: 289.246	Negative charged surface: 181.24	Volume: 239.5
Hydrophobic surface: 340.072	Hydrophilic surface: 130.415

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

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:

MMs00321084
ASINEX-ZINC04237642