MMsINC Database Search


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MMsINC code: MMs01431585

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O(CC(OCC#N)=O)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C13H13NO5/c1-9(15)10-3-4-11(12(7-10)17-2)19-8-13(16)18-6-5-14/h3-4,7H,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6797 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.58345	SlogP: 1.34338	Reactive groups: 1

Topological Properties
Globularity: 0.0137489	Sterimol/B1: 2.06807	Sterimol/B2: 2.37651	Sterimol/B3: 2.51209
Sterimol/B4: 8.29455	Sterimol/L: 16.7483

Surface and Volume Properties
Accessible surface: 511.02	Positive charged surface: 327.152	Negative charged surface: 183.868	Volume: 241.5
Hydrophobic surface: 314.468	Hydrophilic surface: 196.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.