MMsINC Database Search


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MMsINC code: MMs02587358

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

OC(=O)\C=C/C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C12H13NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(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)=38.3866 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.50659	SlogP: 1.51842	Reactive groups: 0

Topological Properties
Globularity: 0.0567771	Sterimol/B1: 2.7106	Sterimol/B2: 3.28099	Sterimol/B3: 3.65858
Sterimol/B4: 3.98556	Sterimol/L: 15.7594

Surface and Volume Properties
Accessible surface: 459.118	Positive charged surface: 270.814	Negative charged surface: 188.303	Volume: 213
Hydrophobic surface: 323.226	Hydrophilic surface: 135.892

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: no related molecules available.