MMsINC Database Search


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MMsINC code: MMs00855183

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

O=C(c1[nH]c2c(cccc2)c1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H11NO3/c18-15(10-6-2-1-3-7-10)14-13(16(19)20)11-8-4-5-9-12(11)17-14/h1-9,17H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8128 kcal/mol

Physical Properties
Molecular Weight: 264.26 g/mol	logS: -4.13036	SlogP: 1.7624	Reactive groups: 0

Topological Properties
Globularity: 0.0677187	Sterimol/B1: 2.84418	Sterimol/B2: 3.73779	Sterimol/B3: 4.50181
Sterimol/B4: 5.13196	Sterimol/L: 14.3663

Surface and Volume Properties
Accessible surface: 468.187	Positive charged surface: 216.019	Negative charged surface: 246.99	Volume: 243.75
Hydrophobic surface: 342.349	Hydrophilic surface: 125.838

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

MMs00855182
CHEMDIV-ZINC00548805