MMsINC Database Search


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MMsINC code: MMs02315591

Type: Ionized
Formula: C₁₄H₁₄NO₄-

SMILES:

O(C(OC)c1nc2c(cccc2)c(C(=O)[O-])c1C)C

InChI:

InChI=1/C14H15NO4/c1-8-11(13(16)17)9-6-4-5-7-10(9)15-12(8)14(18-2)19-3/h4-7,14H,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9983 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -2.65623	SlogP: 1.29362	Reactive groups: 0

Topological Properties
Globularity: 0.121361	Sterimol/B1: 2.70485	Sterimol/B2: 3.3557	Sterimol/B3: 4.18041
Sterimol/B4: 6.98368	Sterimol/L: 12.9395

Surface and Volume Properties
Accessible surface: 474.246	Positive charged surface: 291.212	Negative charged surface: 177.907	Volume: 245.875
Hydrophobic surface: 373.919	Hydrophilic surface: 100.327

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:

MMs02315590
NCID-ZINC01681741