MMsINC Database Search


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MMsINC code: MMs00547497

Type: Neutral
Formula: C₁₂H₁₄FNO₂

SMILES:

Fc1ccccc1C1CCNC1C(OC)=O

InChI:

InChI=1/C12H14FNO2/c1-16-12(15)11-9(6-7-14-11)8-4-2-3-5-10(8)13/h2-5,9,11,14H,6-7H2,1H3/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9614 kcal/mol

Physical Properties
Molecular Weight: 223.247 g/mol	logS: -2.11517	SlogP: 1.4442	Reactive groups: 0

Topological Properties
Globularity: 0.184651	Sterimol/B1: 2.41955	Sterimol/B2: 3.13785	Sterimol/B3: 3.89639
Sterimol/B4: 8.22794	Sterimol/L: 11.0676

Surface and Volume Properties
Accessible surface: 427.214	Positive charged surface: 293.353	Negative charged surface: 133.861	Volume: 211.5
Hydrophobic surface: 369.057	Hydrophilic surface: 58.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.