MMsINC Database Search


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MMsINC code: MMs02847253

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O(C(=O)CO)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO4/c14-6-12(16)17-7-11(15)9-5-13-10-4-2-1-3-8(9)10/h1-5,13-14H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9082 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.18532	SlogP: 0.8861	Reactive groups: 1

Topological Properties
Globularity: 0.00773917	Sterimol/B1: 2.37407	Sterimol/B2: 2.37634	Sterimol/B3: 2.50474
Sterimol/B4: 6.00507	Sterimol/L: 16.0167

Surface and Volume Properties
Accessible surface: 450.943	Positive charged surface: 262.143	Negative charged surface: 182.956	Volume: 213.25
Hydrophobic surface: 274.515	Hydrophilic surface: 176.428

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: no related molecules available.