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MMsINC code: MMs00479310

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O(C(=O)c1c2n(cc1C(O)=O)C=CC=C2)CC

InChI:

InChI=1/C12H11NO4/c1-2-17-12(16)10-8(11(14)15)7-13-6-4-3-5-9(10)13/h3-7H,2H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6224 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.45416	SlogP: 1.8605	Reactive groups: 0

Topological Properties
Globularity: 0.0620673	Sterimol/B1: 2.1274	Sterimol/B2: 3.90104	Sterimol/B3: 4.60742
Sterimol/B4: 7.30549	Sterimol/L: 12.8979

Surface and Volume Properties
Accessible surface: 445.318	Positive charged surface: 245.583	Negative charged surface: 199.735	Volume: 212.75
Hydrophobic surface: 283.468	Hydrophilic surface: 161.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00479311
AURORAFEINCHEMIE-ZINC06666892