MMsINC Database Search


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MMsINC code: MMs00695576

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

OC(=O)\C=C/C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/b8-7-/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9157 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.35988	SlogP: 1.6001	Reactive groups: 0

Topological Properties
Globularity: 0.0773447	Sterimol/B1: 2.33492	Sterimol/B2: 2.34977	Sterimol/B3: 4.53415
Sterimol/B4: 5.44976	Sterimol/L: 14.6355

Surface and Volume Properties
Accessible surface: 441.172	Positive charged surface: 249.272	Negative charged surface: 191.9	Volume: 213.5
Hydrophobic surface: 305.202	Hydrophilic surface: 135.97

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.