MMsINC Database Search


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MMsINC code: MMs01216066

Type: Neutral
Formula: C₁₉H₂₁F₂NO₄

SMILES:

Fc1cc(F)ccc1OC(C(=O)c1c(C)c(n(CC)c1C)C(OC)=O)C

InChI:

InChI=1/C19H21F2NO4/c1-6-22-11(3)16(10(2)17(22)19(24)25-5)18(23)12(4)26-15-8-7-13(20)9-14(15)21/h7-9,12H,6H2,1-5H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2524 kcal/mol

Physical Properties
Molecular Weight: 365.376 g/mol	logS: -4.12463	SlogP: 4.10624	Reactive groups: 0

Topological Properties
Globularity: 0.082196	Sterimol/B1: 2.26922	Sterimol/B2: 3.62703	Sterimol/B3: 5.00069
Sterimol/B4: 7.13379	Sterimol/L: 17.3792

Surface and Volume Properties
Accessible surface: 608.261	Positive charged surface: 359.02	Negative charged surface: 249.242	Volume: 336.75
Hydrophobic surface: 506.221	Hydrophilic surface: 102.04

Pharmacophoric Properties
Hydrogen bond donors: 0	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.