MMsINC Database Search


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MMsINC code: MMs01877113

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O(C)c1cc2c([nH]c(C(=O)[O-])c2-c2ccccc2)cc1

InChI:

InChI=1/C16H13NO3/c1-20-11-7-8-13-12(9-11)14(15(17-13)16(18)19)10-5-3-2-4-6-10/h2-9,17H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6322 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -4.53431	SlogP: 2.207	Reactive groups: 0

Topological Properties
Globularity: 0.0699774	Sterimol/B1: 2.52683	Sterimol/B2: 3.25187	Sterimol/B3: 3.6638
Sterimol/B4: 7.95577	Sterimol/L: 12.9901

Surface and Volume Properties
Accessible surface: 485.549	Positive charged surface: 277.841	Negative charged surface: 203.139	Volume: 250.25
Hydrophobic surface: 372.929	Hydrophilic surface: 112.62

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:

MMs01877112
IBS-ZINC04042235