MMsINC Database Search


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MMsINC code: MMs01379710

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1NC(=O)CC1

InChI:

InChI=1/C12H13FN2O2/c13-9-3-1-8(2-4-9)7-14-12(17)10-5-6-11(16)15-10/h1-4,10H,5-7H2,(H,14,17)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7766 kcal/mol

Physical Properties
Molecular Weight: 236.246 g/mol	logS: -2.23109	SlogP: 0.9869	Reactive groups: 0

Topological Properties
Globularity: 0.0690328	Sterimol/B1: 2.703	Sterimol/B2: 2.90579	Sterimol/B3: 3.88556
Sterimol/B4: 4.52075	Sterimol/L: 15.0425

Surface and Volume Properties
Accessible surface: 455.207	Positive charged surface: 269.034	Negative charged surface: 186.174	Volume: 215.875
Hydrophobic surface: 329.743	Hydrophilic surface: 125.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.