MMsINC Database Search


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MMsINC code: MMs02374212

Type: Neutral
Formula: C₂₁H₁₈FNO₅

SMILES:

Fc1ccccc1C=1N(c2c(cc3OCOc3c2)C(=O)C=1)C(OC(C)(C)C)=O

InChI:

InChI=1/C21H18FNO5/c1-21(2,3)28-20(25)23-15(12-6-4-5-7-14(12)22)9-17(24)13-8-18-19(10-16(13)23)27-11-26-18/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.448 kcal/mol

Physical Properties
Molecular Weight: 383.375 g/mol	logS: -5.58253	SlogP: 4.5333	Reactive groups: 1

Topological Properties
Globularity: 0.0850932	Sterimol/B1: 2.38563	Sterimol/B2: 2.49319	Sterimol/B3: 5.10564
Sterimol/B4: 8.30744	Sterimol/L: 15.2763

Surface and Volume Properties
Accessible surface: 558.026	Positive charged surface: 336.575	Negative charged surface: 221.452	Volume: 336
Hydrophobic surface: 408.317	Hydrophilic surface: 149.709

Pharmacophoric Properties
Hydrogen bond donors: 0	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.