MMsINC Database Search


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MMsINC code: MMs03881227

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

O=C([O-])c1cc(ccc1)-c1cc2c([nH]cc2C=O)cc1

InChI:

InChI=1/C16H11NO3/c18-9-13-8-17-15-5-4-11(7-14(13)15)10-2-1-3-12(6-10)16(19)20/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)=55.3831 kcal/mol

Physical Properties
Molecular Weight: 264.26 g/mol	logS: -4.33712	SlogP: 2.0109	Reactive groups: 1

Topological Properties
Globularity: 0.0515683	Sterimol/B1: 2.097	Sterimol/B2: 2.5785	Sterimol/B3: 4.38779
Sterimol/B4: 6.31261	Sterimol/L: 15.0133

Surface and Volume Properties
Accessible surface: 476.514	Positive charged surface: 220.711	Negative charged surface: 244.954	Volume: 247.375
Hydrophobic surface: 272.766	Hydrophilic surface: 203.748

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:

MMs03881226
PUBCHEM-ZINC06862993