MMsINC Database Search


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MMsINC code: MMs02617028

Type: Neutral
Formula: C₁₂H₁₄FNO₂

SMILES:

Fc1ccc(cc1)CC1(NCCC1)C(O)=O

InChI:

InChI=1/C12H14FNO2/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12/h2-5,14H,1,6-8H2,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7205 kcal/mol

Physical Properties
Molecular Weight: 223.247 g/mol	logS: -2.03005	SlogP: 1.57497	Reactive groups: 0

Topological Properties
Globularity: 0.16987	Sterimol/B1: 2.69605	Sterimol/B2: 3.04067	Sterimol/B3: 3.90066
Sterimol/B4: 5.80632	Sterimol/L: 12.3309

Surface and Volume Properties
Accessible surface: 403.742	Positive charged surface: 253.451	Negative charged surface: 150.29	Volume: 208.75
Hydrophobic surface: 328.75	Hydrophilic surface: 74.992

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.