MMsINC Database Search


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MMsINC code: MMs03033893

Type: Tautomer
Formula: C₁₂H₁₈N₂O₄

SMILES:

Oc1cc([n+](cc1[O-])CCCCC(N)C(O)=O)C

InChI:

InChI=1/C12H18N2O4/c1-8-6-10(15)11(16)7-14(8)5-3-2-4-9(13)12(17)18/h6-7,9H,2-5,13H2,1H3,(H2,16,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1944 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -0.13881	SlogP: 0.98052	Reactive groups: 0

Topological Properties
Globularity: 0.0683511	Sterimol/B1: 2.3054	Sterimol/B2: 2.62158	Sterimol/B3: 3.77056
Sterimol/B4: 6.90878	Sterimol/L: 15.4188

Surface and Volume Properties
Accessible surface: 495.979	Positive charged surface: 325.414	Negative charged surface: 170.565	Volume: 241.625
Hydrophobic surface: 237.801	Hydrophilic surface: 258.178

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 1
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:

MMs03033892
PUBCHEM-ZINC03650547