MMsINC Database Search


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MMsINC code: MMs03451886

Type: Ionized
Formula: C₁₈H₁₂NO₃-

SMILES:

Oc1c2nc(ccc2ccc1C(=O)[O-])\C=C\c1ccccc1

InChI:

InChI=1/C18H13NO3/c20-17-15(18(21)22)11-8-13-7-10-14(19-16(13)17)9-6-12-4-2-1-3-5-12/h1-11,20H,(H,21,22)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9495 kcal/mol

Physical Properties
Molecular Weight: 290.298 g/mol	logS: -4.24152	SlogP: 2.4743	Reactive groups: 0

Topological Properties
Globularity: 0.0174133	Sterimol/B1: 2.80427	Sterimol/B2: 2.83437	Sterimol/B3: 4.5242
Sterimol/B4: 5.50751	Sterimol/L: 17.1351

Surface and Volume Properties
Accessible surface: 525.534	Positive charged surface: 253.311	Negative charged surface: 266.816	Volume: 274.25
Hydrophobic surface: 397.331	Hydrophilic surface: 128.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03451885
PUBCHEM-ZINC05934038