MMsINC Database Search


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MMsINC code: MMs02740628

Type: Neutral
Formula: C₁₅H₁₄FNO₂

SMILES:

Fc1ccc(cc1)CNc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H14FNO2/c1-19-15(18)12-4-8-14(9-5-12)17-10-11-2-6-13(16)7-3-11/h2-9,17H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2452 kcal/mol

Physical Properties
Molecular Weight: 259.28 g/mol	logS: -3.62595	SlogP: 3.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0450773	Sterimol/B1: 2.49945	Sterimol/B2: 3.61933	Sterimol/B3: 3.61994
Sterimol/B4: 4.81959	Sterimol/L: 17.4645

Surface and Volume Properties
Accessible surface: 504.518	Positive charged surface: 306.154	Negative charged surface: 198.365	Volume: 250.125
Hydrophobic surface: 446.286	Hydrophilic surface: 58.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.