MMsINC Database Search


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MMsINC code: MMs03932731

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

Oc1c2c([n+]([O-])c(C)c1C(OCC)=O)cccc2

InChI:

InChI=1/C13H13NO4/c1-3-18-13(16)11-8(2)14(17)10-7-5-4-6-9(10)12(11)15/h4-7,15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6343 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.96709	SlogP: 1.66392	Reactive groups: 0

Topological Properties
Globularity: 0.061089	Sterimol/B1: 2.12631	Sterimol/B2: 3.57109	Sterimol/B3: 4.77955
Sterimol/B4: 5.64614	Sterimol/L: 14.4662

Surface and Volume Properties
Accessible surface: 455.164	Positive charged surface: 264.216	Negative charged surface: 186.586	Volume: 228.75
Hydrophobic surface: 333.988	Hydrophilic surface: 121.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.