MMsINC Database Search


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MMsINC code: MMs00919808

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-12(13-5-3-2-4-6-13)19-18(22)16-11-17(23-20-16)14-7-9-15(21)10-8-14/h2-12,21H,1H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5716 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.45862	SlogP: 3.6337	Reactive groups: 0

Topological Properties
Globularity: 0.0323046	Sterimol/B1: 2.19578	Sterimol/B2: 2.30035	Sterimol/B3: 4.94575
Sterimol/B4: 6.28544	Sterimol/L: 18.6368

Surface and Volume Properties
Accessible surface: 569.478	Positive charged surface: 306.413	Negative charged surface: 263.065	Volume: 294.25
Hydrophobic surface: 429.136	Hydrophilic surface: 140.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.