MMsINC Database Search


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MMsINC code: MMs02984708

Type: Ionized
Formula: C₁₈H₁₄NO₄-

SMILES:

O(C(=O)c1ccc(cc1)\C=N\c1cc(ccc1)\C=C\C(=O)[O-])C

InChI:

InChI=1/C18H15NO4/c1-23-18(22)15-8-5-14(6-9-15)12-19-16-4-2-3-13(11-16)7-10-17(20)21/h2-12H,1H3,(H,20,21)/p-1/b10-7+,19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8178 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -4.42702	SlogP: 1.9869	Reactive groups: 0

Topological Properties
Globularity: 0.0383164	Sterimol/B1: 2.42474	Sterimol/B2: 4.78054	Sterimol/B3: 4.9098
Sterimol/B4: 5.26056	Sterimol/L: 19.9273

Surface and Volume Properties
Accessible surface: 586.505	Positive charged surface: 331.89	Negative charged surface: 254.615	Volume: 294.25
Hydrophobic surface: 422.001	Hydrophilic surface: 164.504

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:

MMs02984707
PUBCHEM-ZINC03040909