MMsINC Database Search


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MMsINC code: MMs01443832

Type: Neutral
Formula: C₂₀H₂₁FN₂O₅

SMILES:

Fc1ccc(cc1)CCNCC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C20H21FN2O5/c1-27-19(25)14-5-8-16(20(26)28-2)17(11-14)23-18(24)12-22-10-9-13-3-6-15(21)7-4-13/h3-8,11,22H,9-10,12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.834 kcal/mol

Physical Properties
Molecular Weight: 388.395 g/mol	logS: -4.24172	SlogP: 2.16967	Reactive groups: 0

Topological Properties
Globularity: 0.0276145	Sterimol/B1: 2.0218	Sterimol/B2: 3.27709	Sterimol/B3: 3.62967
Sterimol/B4: 11.6875	Sterimol/L: 20.2296

Surface and Volume Properties
Accessible surface: 694.792	Positive charged surface: 473.99	Negative charged surface: 220.802	Volume: 356.25
Hydrophobic surface: 569.72	Hydrophilic surface: 125.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.