MMsINC Database Search


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MMsINC code: MMs01651866

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1cc(O)ccc1/C(=N/NC(=O)c1ccc(cc1C)C)/C

InChI:

InChI=1/C17H18N2O3/c1-10-4-6-14(11(2)8-10)17(22)19-18-12(3)15-7-5-13(20)9-16(15)21/h4-9,20-21H,1-3H3,(H,19,22)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.507 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.06825	SlogP: 2.86864	Reactive groups: 0

Topological Properties
Globularity: 0.00817223	Sterimol/B1: 2.38919	Sterimol/B2: 2.51294	Sterimol/B3: 3.25761
Sterimol/B4: 5.67315	Sterimol/L: 18.0309

Surface and Volume Properties
Accessible surface: 552.588	Positive charged surface: 336.579	Negative charged surface: 216.009	Volume: 289.875
Hydrophobic surface: 426.283	Hydrophilic surface: 126.305

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.