MMsINC Database Search


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MMsINC code: MMs00105529

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1C(=C\C(=C/c2cccnc2)\C1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H15NO3/c1-2-21-16-7-5-14(6-8-16)17-11-15(18(20)22-17)10-13-4-3-9-19-12-13/h3-12H,2H2,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.139 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.20979	SlogP: 3.4616	Reactive groups: 0

Topological Properties
Globularity: 0.0109343	Sterimol/B1: 2.64971	Sterimol/B2: 2.84039	Sterimol/B3: 3.37568
Sterimol/B4: 4.49659	Sterimol/L: 19.3215

Surface and Volume Properties
Accessible surface: 550.91	Positive charged surface: 346.82	Negative charged surface: 204.09	Volume: 285
Hydrophobic surface: 458.13	Hydrophilic surface: 92.78

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.