MMsINC Database Search


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MMsINC code: MMs03434151

Type: Ionized
Formula: C₁₂H₁₀NO₅-

SMILES:

O=C1N(CCCO)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C12H11NO5/c14-5-1-4-13-10(15)8-3-2-7(12(17)18)6-9(8)11(13)16/h2-3,6,14H,1,4-5H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4131 kcal/mol

Physical Properties
Molecular Weight: 248.214 g/mol	logS: -2.16381	SlogP: -0.9715	Reactive groups: 0

Topological Properties
Globularity: 0.0465463	Sterimol/B1: 2.82187	Sterimol/B2: 3.2433	Sterimol/B3: 3.36083
Sterimol/B4: 5.18605	Sterimol/L: 14.8615

Surface and Volume Properties
Accessible surface: 443.699	Positive charged surface: 237.47	Negative charged surface: 206.23	Volume: 214.875
Hydrophobic surface: 226.662	Hydrophilic surface: 217.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03434150
PUBCHEM-ZINC05897198