MMsINC Database Search


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MMsINC code: MMs02200066

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O=C(NC(=O)CC(=O)\C=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15NO3/c20-16(12-11-14-7-3-1-4-8-14)13-17(21)19-18(22)15-9-5-2-6-10-15/h1-12H,13H2,(H,19,21,22)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6197 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.40531	SlogP: 2.6156	Reactive groups: 1

Topological Properties
Globularity: 0.00155827	Sterimol/B1: 2.37401	Sterimol/B2: 2.37608	Sterimol/B3: 3.37881
Sterimol/B4: 4.7237	Sterimol/L: 19.8117

Surface and Volume Properties
Accessible surface: 568.742	Positive charged surface: 297.949	Negative charged surface: 270.793	Volume: 285.5
Hydrophobic surface: 464.203	Hydrophilic surface: 104.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.