MMsINC Database Search


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MMsINC code: MMs02132465

Type: Neutral
Formula: C₁₇H₂₂FNO₃

SMILES:

Fc1ccc(cc1)CNC(=O)CC1(CCCCC1)CC(O)=O

InChI:

InChI=1/C17H22FNO3/c18-14-6-4-13(5-7-14)12-19-15(20)10-17(11-16(21)22)8-2-1-3-9-17/h4-7H,1-3,8-12H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6881 kcal/mol

Physical Properties
Molecular Weight: 307.365 g/mol	logS: -4.2615	SlogP: 3.5236	Reactive groups: 0

Topological Properties
Globularity: 0.0969013	Sterimol/B1: 3.11646	Sterimol/B2: 3.16424	Sterimol/B3: 4.08368
Sterimol/B4: 7.36203	Sterimol/L: 15.2157

Surface and Volume Properties
Accessible surface: 542.801	Positive charged surface: 352.301	Negative charged surface: 190.5	Volume: 293.625
Hydrophobic surface: 430.974	Hydrophilic surface: 111.827

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02132466
MAYBRIDGE-ZINC00105658