MMsINC Database Search


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MMsINC code: MMs02738591

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C1N(CC(=O)[O-])C(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H13NO3/c18-14(19)10-17-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(17)20/h1-9,15H,10H2,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3268 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -3.57161	SlogP: 1.0772	Reactive groups: 0

Topological Properties
Globularity: 0.213751	Sterimol/B1: 2.20951	Sterimol/B2: 3.24098	Sterimol/B3: 4.08763
Sterimol/B4: 8.44093	Sterimol/L: 12.2041

Surface and Volume Properties
Accessible surface: 467.751	Positive charged surface: 240.809	Negative charged surface: 226.942	Volume: 250.625
Hydrophobic surface: 351.402	Hydrophilic surface: 116.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02738590
PUBCHEM-ZINC00810711