MMsINC Database Search


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MMsINC code: MMs01243065

Type: Neutral
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(NCC(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-14(18)10-16-15(19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9295 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -4.21368	SlogP: 0.8333	Reactive groups: 0

Topological Properties
Globularity: 0.0230878	Sterimol/B1: 2.65405	Sterimol/B2: 2.69317	Sterimol/B3: 3.57703
Sterimol/B4: 4.58474	Sterimol/L: 17.1595

Surface and Volume Properties
Accessible surface: 490.925	Positive charged surface: 250.457	Negative charged surface: 236.102	Volume: 245.625
Hydrophobic surface: 352.901	Hydrophilic surface: 138.024

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

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Ions/Tautomers related molecules

MMs01243066
ENAMINE-ZINC01627113