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MMsINC code: MMs00695126

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

OC(=O)\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C12H13NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4288 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.09414	SlogP: 0.98607	Reactive groups: 0

Topological Properties
Globularity: 0.0472693	Sterimol/B1: 2.70247	Sterimol/B2: 3.61734	Sterimol/B3: 3.62019
Sterimol/B4: 3.74164	Sterimol/L: 16.9149

Surface and Volume Properties
Accessible surface: 466.372	Positive charged surface: 263.405	Negative charged surface: 202.967	Volume: 216.25
Hydrophobic surface: 308.364	Hydrophilic surface: 158.008

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

MMs00695128
CHEMBRIDGE-ZINC01735370