MMsINC Database Search


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MMsINC code: MMs00980597

Type: Neutral
Formula: C₁₉H₁₈F₂N₂O₅

SMILES:

Fc1cc(F)ccc1NC(=O)C1ON=C(C1)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H18F2N2O5/c1-25-15-6-10(7-16(26-2)18(15)27-3)14-9-17(28-23-14)19(24)22-13-5-4-11(20)8-12(13)21/h4-8,17H,9H2,1-3H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.585 kcal/mol

Physical Properties
Molecular Weight: 392.358 g/mol	logS: -4.68563	SlogP: 3.1223	Reactive groups: 0

Topological Properties
Globularity: 0.0194746	Sterimol/B1: 2.03856	Sterimol/B2: 2.26562	Sterimol/B3: 3.90815
Sterimol/B4: 9.17594	Sterimol/L: 19.4855

Surface and Volume Properties
Accessible surface: 652.842	Positive charged surface: 436.257	Negative charged surface: 216.585	Volume: 340.625
Hydrophobic surface: 547.506	Hydrophilic surface: 105.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.