MMsINC Database Search


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MMsINC code: MMs02315589

Type: Ionized
Formula: C₁₃H₁₂NO₄-

SMILES:

O(C(OC)c1nc2c(cccc2)c(c1)C(=O)[O-])C

InChI:

InChI=1/C13H13NO4/c1-17-13(18-2)11-7-9(12(15)16)8-5-3-4-6-10(8)14-11/h3-7,13H,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.749 kcal/mol

Physical Properties
Molecular Weight: 246.242 g/mol	logS: -2.49576	SlogP: 0.9852	Reactive groups: 0

Topological Properties
Globularity: 0.1401	Sterimol/B1: 2.41552	Sterimol/B2: 3.39125	Sterimol/B3: 5.75535
Sterimol/B4: 6.44032	Sterimol/L: 13.0516

Surface and Volume Properties
Accessible surface: 459.624	Positive charged surface: 288.78	Negative charged surface: 165.326	Volume: 229.125
Hydrophobic surface: 352.309	Hydrophilic surface: 107.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02315588
NCID-ZINC01681740