MMsINC Database Search


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MMsINC code: MMs00599452

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

Oc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9439 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.71559	SlogP: 3.7841	Reactive groups: 0

Topological Properties
Globularity: 0.0098111	Sterimol/B1: 2.06145	Sterimol/B2: 2.43495	Sterimol/B3: 2.5662
Sterimol/B4: 11.2334	Sterimol/L: 13.7535

Surface and Volume Properties
Accessible surface: 545.63	Positive charged surface: 320.421	Negative charged surface: 214.101	Volume: 283.5
Hydrophobic surface: 419.861	Hydrophilic surface: 125.769

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.