MMsINC Database Search


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MMsINC code: MMs02353408

Type: Neutral
Formula: C₁₃H₁₈F₂N₂O₂

SMILES:

FCCN(CCF)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C13H18F2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0387 kcal/mol

Physical Properties
Molecular Weight: 272.295 g/mol	logS: -1.6819	SlogP: 1.38637	Reactive groups: 1

Topological Properties
Globularity: 0.0777991	Sterimol/B1: 2.99518	Sterimol/B2: 3.29476	Sterimol/B3: 3.8172
Sterimol/B4: 6.12979	Sterimol/L: 14.03

Surface and Volume Properties
Accessible surface: 492.174	Positive charged surface: 311.285	Negative charged surface: 180.89	Volume: 251.125
Hydrophobic surface: 266.916	Hydrophilic surface: 225.258

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.