MMsINC Database Search


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MMsINC code: MMs00980503

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O₄

SMILES:

Fc1cc(F)ccc1NC(=O)C1ON=C(C1)c1cc(OC)ccc1OC

InChI:

InChI=1/C18H16F2N2O4/c1-24-11-4-6-16(25-2)12(8-11)15-9-17(26-22-15)18(23)21-14-5-3-10(19)7-13(14)20/h3-8,17H,9H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.253 kcal/mol

Physical Properties
Molecular Weight: 362.332 g/mol	logS: -4.63525	SlogP: 3.1137	Reactive groups: 0

Topological Properties
Globularity: 0.137223	Sterimol/B1: 2.53288	Sterimol/B2: 4.09109	Sterimol/B3: 4.69534
Sterimol/B4: 9.08113	Sterimol/L: 15.2833

Surface and Volume Properties
Accessible surface: 606.284	Positive charged surface: 381.693	Negative charged surface: 224.591	Volume: 313.125
Hydrophobic surface: 512.31	Hydrophilic surface: 93.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.