MMsINC Database Search


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MMsINC code: MMs02982016

Type: Neutral
Formula: C₂₃H₂₂FNO₃

SMILES:

Fc1ccc(cc1)C(NCc1cc(OCc2ccccc2)ccc1)CC(O)=O

InChI:

InChI=1/C23H22FNO3/c24-20-11-9-19(10-12-20)22(14-23(26)27)25-15-18-7-4-8-21(13-18)28-16-17-5-2-1-3-6-17/h1-13,22,25H,14-16H2,(H,26,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3568 kcal/mol

Physical Properties
Molecular Weight: 379.431 g/mol	logS: -4.8843	SlogP: 5.3386	Reactive groups: 0

Topological Properties
Globularity: 0.100113	Sterimol/B1: 3.33787	Sterimol/B2: 4.25236	Sterimol/B3: 4.58291
Sterimol/B4: 7.93526	Sterimol/L: 19.0001

Surface and Volume Properties
Accessible surface: 682.095	Positive charged surface: 387.849	Negative charged surface: 294.246	Volume: 367.375
Hydrophobic surface: 574.245	Hydrophilic surface: 107.85

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.