MMsINC Database Search


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MMsINC code: MMs01262761

Type: Tautomer
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C1N2CCc3c([nH]c4c3cccc4)C2(CC1)C(=O)[O-]

InChI:

InChI=1/C15H14N2O3/c18-12-5-7-15(14(19)20)13-10(6-8-17(12)15)9-3-1-2-4-11(9)16-13/h1-4,16H,5-8H2,(H,19,20)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5731 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -2.54053	SlogP: 0.60307	Reactive groups: 0

Topological Properties
Globularity: 0.101004	Sterimol/B1: 3.11045	Sterimol/B2: 3.764	Sterimol/B3: 4.56221
Sterimol/B4: 4.96048	Sterimol/L: 12.8622

Surface and Volume Properties
Accessible surface: 451.204	Positive charged surface: 258.171	Negative charged surface: 187.587	Volume: 243.75
Hydrophobic surface: 331.319	Hydrophilic surface: 119.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01262760
ENAMINE-ZINC02631693