MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00925514

Type: Neutral
Formula: C₂₃H₂₀FNO₄

SMILES:

Fc1ccc(cc1)CNC(=O)CC=1C(Oc2c(c3occ(c3c(c2)C)C)C=1C)=O

InChI:

InChI=1/C23H20FNO4/c1-12-8-18-21(22-20(12)13(2)11-28-22)14(3)17(23(27)29-18)9-19(26)25-10-15-4-6-16(24)7-5-15/h4-8,11H,9-10H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7182 kcal/mol

Physical Properties
Molecular Weight: 393.414 g/mol	logS: -7.30808	SlogP: 4.85414	Reactive groups: 0

Topological Properties
Globularity: 0.0279446	Sterimol/B1: 2.57682	Sterimol/B2: 3.48762	Sterimol/B3: 4.05139
Sterimol/B4: 6.51966	Sterimol/L: 20.0462

Surface and Volume Properties
Accessible surface: 653.873	Positive charged surface: 363.931	Negative charged surface: 284.166	Volume: 364.75
Hydrophobic surface: 557.767	Hydrophilic surface: 96.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.