MMsINC Database Search


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MMsINC code: MMs02194387

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1)\C=C\C(Oc1cccnc1)=O

InChI:

InChI=1/C16H15NO3/c1-2-19-14-8-5-13(6-9-14)7-10-16(18)20-15-4-3-11-17-12-15/h3-12H,2H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8129 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.12421	SlogP: 3.0991	Reactive groups: 0

Topological Properties
Globularity: 0.0229319	Sterimol/B1: 2.49337	Sterimol/B2: 3.30943	Sterimol/B3: 3.53237
Sterimol/B4: 5.33145	Sterimol/L: 19.1466

Surface and Volume Properties
Accessible surface: 544.174	Positive charged surface: 341.344	Negative charged surface: 202.83	Volume: 265.875
Hydrophobic surface: 459.578	Hydrophilic surface: 84.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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.