MMsINC Database Search


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MMsINC code: MMs03805447

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

O=C/1c2c(N\C\1=C\C(=O)CCC(O)=O)cccc2

InChI:

InChI=1/C13H11NO4/c15-8(5-6-12(16)17)7-11-13(18)9-3-1-2-4-10(9)14-11/h1-4,7,14H,5-6H2,(H,16,17)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0141 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.29749	SlogP: 1.6126	Reactive groups: 1

Topological Properties
Globularity: 0.00706386	Sterimol/B1: 2.37376	Sterimol/B2: 2.37633	Sterimol/B3: 4.04124
Sterimol/B4: 4.69786	Sterimol/L: 16.463

Surface and Volume Properties
Accessible surface: 465.106	Positive charged surface: 265.427	Negative charged surface: 199.68	Volume: 222.375
Hydrophobic surface: 284.454	Hydrophilic surface: 180.652

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

MMs03805448
PUBCHEM-ZINC06576030