MMsINC Database Search


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MMsINC code: MMs03216461

Type: Ionized
Formula: C₁₃H₁₀NO₄-

SMILES:

Oc1c2c(ccc1C(=O)[O-])c(NC(=O)C)ccc2

InChI:

InChI=1/C13H11NO4/c1-7(15)14-11-4-2-3-9-8(11)5-6-10(12(9)16)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3553 kcal/mol

Physical Properties
Molecular Weight: 244.226 g/mol	logS: -3.34011	SlogP: 0.8673	Reactive groups: 0

Topological Properties
Globularity: 0.00609335	Sterimol/B1: 2.3762	Sterimol/B2: 2.38103	Sterimol/B3: 3.24302
Sterimol/B4: 6.62261	Sterimol/L: 13.9597

Surface and Volume Properties
Accessible surface: 428.403	Positive charged surface: 202.663	Negative charged surface: 215.152	Volume: 216.875
Hydrophobic surface: 274.934	Hydrophilic surface: 153.469

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

MMs03216460
PUBCHEM-ZINC05160957