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MMsINC code: MMs02341268

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)C(NC(=O)Cc1ccccc1)=C

InChI:

InChI=1/C11H11NO3/c1-8(11(14)15)12-10(13)7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2188 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.1501	SlogP: 0.94357	Reactive groups: 1

Topological Properties
Globularity: 0.107672	Sterimol/B1: 2.54267	Sterimol/B2: 2.95285	Sterimol/B3: 4.11334
Sterimol/B4: 5.01495	Sterimol/L: 12.7764

Surface and Volume Properties
Accessible surface: 418.401	Positive charged surface: 245.952	Negative charged surface: 172.449	Volume: 196.5
Hydrophobic surface: 256.506	Hydrophilic surface: 161.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02341269
NCID-ZINC01715404