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MMsINC code: MMs02307543

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

OC(=O)\C=C\C(=O)Nc1ccccc1C=C

InChI:

InChI=1/C12H11NO3/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16/h2-8H,1H2,(H,13,14)(H,15,16)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2026 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.87187	SlogP: 1.9089	Reactive groups: 0

Topological Properties
Globularity: 0.00774575	Sterimol/B1: 2.11066	Sterimol/B2: 2.53609	Sterimol/B3: 2.56375
Sterimol/B4: 7.49779	Sterimol/L: 14.2466

Surface and Volume Properties
Accessible surface: 439.644	Positive charged surface: 217.723	Negative charged surface: 221.921	Volume: 205.75
Hydrophobic surface: 261.067	Hydrophilic surface: 178.577

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

MMs02307545
NCID-ZINC01671524