MMsINC Database Search


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MMsINC code: MMs02990245

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C/1\C=CC(=O)C(C)=C\1C

InChI:

InChI=1/C16H15NO3/c1-10-11(2)15(18)8-7-14(10)17-16(19)12-5-4-6-13(9-12)20-3/h4-9H,1-3H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.76 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.74798	SlogP: 2.7517	Reactive groups: 1

Topological Properties
Globularity: 0.122529	Sterimol/B1: 3.14606	Sterimol/B2: 3.68978	Sterimol/B3: 4.47553
Sterimol/B4: 5.70582	Sterimol/L: 14.5596

Surface and Volume Properties
Accessible surface: 479.026	Positive charged surface: 280.176	Negative charged surface: 198.85	Volume: 261.25
Hydrophobic surface: 380.196	Hydrophilic surface: 98.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.