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MMsINC code: MMs01002010

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1C(C(O)=O)C

InChI:

InChI=1/C12H11NO4/c1-6(11(14)15)9-7-4-2-3-5-8(7)13-10(9)12(16)17/h2-6,13H,1H3,(H,14,15)(H,16,17)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.494 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.02974	SlogP: 2.0542	Reactive groups: 0

Topological Properties
Globularity: 0.149648	Sterimol/B1: 2.37868	Sterimol/B2: 2.75136	Sterimol/B3: 5.09167
Sterimol/B4: 7.10883	Sterimol/L: 10.8092

Surface and Volume Properties
Accessible surface: 419.928	Positive charged surface: 237.075	Negative charged surface: 181.186	Volume: 205.5
Hydrophobic surface: 200.091	Hydrophilic surface: 219.837

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01002011
CHEMDIV-ZINC06724947