MMsINC Database Search


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MMsINC code: MMs01978122

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O1c2cc(ccc2OC1)C1N(N=C(C1)c1ccccc1)C(=O)C

InChI:

InChI=1/C18H16N2O3/c1-12(21)20-16(10-15(19-20)13-5-3-2-4-6-13)14-7-8-17-18(9-14)23-11-22-17/h2-9,16H,10-11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6817 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.72418	SlogP: 3.2084	Reactive groups: 0

Topological Properties
Globularity: 0.0887097	Sterimol/B1: 2.40233	Sterimol/B2: 3.79895	Sterimol/B3: 4.19933
Sterimol/B4: 8.73072	Sterimol/L: 16.2173

Surface and Volume Properties
Accessible surface: 546.971	Positive charged surface: 340.494	Negative charged surface: 206.478	Volume: 293.75
Hydrophobic surface: 450.454	Hydrophilic surface: 96.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.