MMsINC Database Search


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MMsINC code: MMs02756579

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3292 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.61799	SlogP: 3.8527	Reactive groups: 0

Topological Properties
Globularity: 0.0328312	Sterimol/B1: 2.65044	Sterimol/B2: 4.10722	Sterimol/B3: 4.10864
Sterimol/B4: 4.25366	Sterimol/L: 19.0684

Surface and Volume Properties
Accessible surface: 561.41	Positive charged surface: 323.924	Negative charged surface: 232.618	Volume: 285.625
Hydrophobic surface: 472.264	Hydrophilic surface: 89.146

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.