MMsINC Database Search


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MMsINC code: MMs02315590

Type: Neutral
Formula: C₁₄H₁₅NO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3961 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.39578	SlogP: 2.62832	Reactive groups: 0

Topological Properties
Globularity: 0.0964166	Sterimol/B1: 2.80386	Sterimol/B2: 3.87552	Sterimol/B3: 3.91071
Sterimol/B4: 7.35773	Sterimol/L: 12.7865

Surface and Volume Properties
Accessible surface: 481.59	Positive charged surface: 308.596	Negative charged surface: 167.684	Volume: 243.25
Hydrophobic surface: 365.544	Hydrophilic surface: 116.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02315591
NCID-ZINC01681741