MMsINC Database Search


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MMsINC code: MMs00213857

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O(C(=O)c1c2c(n(c1)C(=O)c1ccc(cc1)C)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5507 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.57965	SlogP: 3.42482	Reactive groups: 0

Topological Properties
Globularity: 0.110518	Sterimol/B1: 2.38395	Sterimol/B2: 4.3309	Sterimol/B3: 5.97673
Sterimol/B4: 6.6754	Sterimol/L: 15.5441

Surface and Volume Properties
Accessible surface: 535.627	Positive charged surface: 310.952	Negative charged surface: 220.193	Volume: 284.375
Hydrophobic surface: 454.326	Hydrophilic surface: 81.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.