MMsINC Database Search


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MMsINC code: MMs00089061

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O(C(=O)c1c2c(n(c1)C(OC)=O)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.24 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.41465	SlogP: 2.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0140585	Sterimol/B1: 2.37597	Sterimol/B2: 2.37599	Sterimol/B3: 3.11057
Sterimol/B4: 8.19713	Sterimol/L: 12.1468

Surface and Volume Properties
Accessible surface: 446.644	Positive charged surface: 296.897	Negative charged surface: 143.771	Volume: 216.875
Hydrophobic surface: 356.672	Hydrophilic surface: 89.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.