MMsINC Database Search


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MMsINC code: MMs03546962

Type: Ionized
Formula: C₁₄H₁₀NO₂-

SMILES:

O=C([O-])Cc1c2[nH]c3c(c2ccc1)cccc3

InChI:

InChI=1/C14H11NO2/c16-13(17)8-9-4-3-6-11-10-5-1-2-7-12(10)15-14(9)11/h1-7,15H,8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2345 kcal/mol

Physical Properties
Molecular Weight: 224.239 g/mol	logS: -3.81278	SlogP: 1.61347	Reactive groups: 0

Topological Properties
Globularity: 0.0228732	Sterimol/B1: 2.92618	Sterimol/B2: 3.20104	Sterimol/B3: 4.72124
Sterimol/B4: 5.04223	Sterimol/L: 11.9613

Surface and Volume Properties
Accessible surface: 420.172	Positive charged surface: 194.158	Negative charged surface: 214.681	Volume: 211.125
Hydrophobic surface: 337.091	Hydrophilic surface: 83.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03546961
PUBCHEM-ZINC06117918