MMsINC Database Search


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MMsINC code: MMs03486917

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C/C(O)=O

InChI:

InChI=1/C12H11NO4/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8H,7H2,1H3,(H,14,15)/b5-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0979 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.33823	SlogP: 1.69538	Reactive groups: 0

Topological Properties
Globularity: 0.075081	Sterimol/B1: 2.18505	Sterimol/B2: 2.53633	Sterimol/B3: 3.3492
Sterimol/B4: 7.4524	Sterimol/L: 13.8065

Surface and Volume Properties
Accessible surface: 449.8	Positive charged surface: 294.272	Negative charged surface: 155.528	Volume: 216.625
Hydrophobic surface: 259.887	Hydrophilic surface: 189.913

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: no related molecules available.