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MMsINC code: MMs00106234

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

OC(=O)\C(=C\C(=O)NCc1ccccc1)\C

InChI:

InChI=1/C12H13NO3/c1-9(12(15)16)7-11(14)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0742 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.04962	SlogP: 1.6001	Reactive groups: 0

Topological Properties
Globularity: 0.0780956	Sterimol/B1: 2.48058	Sterimol/B2: 3.2186	Sterimol/B3: 4.0324
Sterimol/B4: 5.57049	Sterimol/L: 14.4363

Surface and Volume Properties
Accessible surface: 456.82	Positive charged surface: 265.3	Negative charged surface: 191.52	Volume: 211.5
Hydrophobic surface: 327.625	Hydrophilic surface: 129.195

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

MMs00106235
ASINEX-ZINC00276734