MMsINC Database Search


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MMsINC code: MMs00127516

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0632 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.80071	SlogP: 3.697	Reactive groups: 0

Topological Properties
Globularity: 0.00618665	Sterimol/B1: 2.36865	Sterimol/B2: 2.38112	Sterimol/B3: 6.02318
Sterimol/B4: 6.19102	Sterimol/L: 16.1436

Surface and Volume Properties
Accessible surface: 550.915	Positive charged surface: 352.363	Negative charged surface: 186.048	Volume: 285.125
Hydrophobic surface: 486.266	Hydrophilic surface: 64.649

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.