MMsINC Database Search


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MMsINC code: MMs03205088

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

O=C1NC(=Cc2c1cccc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H11NO3/c18-15-11-6-2-1-5-10(11)9-14(17-15)12-7-3-4-8-13(12)16(19)20/h1-9H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4959 kcal/mol

Physical Properties
Molecular Weight: 264.26 g/mol	logS: -4.22253	SlogP: 1.2916	Reactive groups: 0

Topological Properties
Globularity: 0.0892035	Sterimol/B1: 2.40029	Sterimol/B2: 3.64078	Sterimol/B3: 4.97662
Sterimol/B4: 5.73287	Sterimol/L: 14.395

Surface and Volume Properties
Accessible surface: 466.098	Positive charged surface: 221.431	Negative charged surface: 244.667	Volume: 243.625
Hydrophobic surface: 328.951	Hydrophilic surface: 137.147

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:

MMs03205087
PUBCHEM-ZINC05117522