MMsINC Database Search


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MMsINC code: MMs00586853

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O1N=C(C)\C(=C\c2cc(OCC)c(O)cc2)\C1=O

InChI:

InChI=1/C13H13NO4/c1-3-17-12-7-9(4-5-11(12)15)6-10-8(2)14-18-13(10)16/h4-7,15H,3H2,1-2H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.365 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -3.31211	SlogP: 2.107	Reactive groups: 0

Topological Properties
Globularity: 0.043538	Sterimol/B1: 2.57028	Sterimol/B2: 2.81362	Sterimol/B3: 3.18748
Sterimol/B4: 6.92308	Sterimol/L: 13.8402

Surface and Volume Properties
Accessible surface: 468.768	Positive charged surface: 288.167	Negative charged surface: 180.601	Volume: 228.375
Hydrophobic surface: 317.179	Hydrophilic surface: 151.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.