MMsINC Database Search


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MMsINC code: MMs01319705

Type: Neutral
Formula: C₁₆H₁₆FNO₂

SMILES:

Fc1ccc(cc1)C(NC(C)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H16FNO2/c1-11(12-5-3-2-4-6-12)18-15(16(19)20)13-7-9-14(17)10-8-13/h2-11,15,18H,1H3,(H,19,20)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9447 kcal/mol

Physical Properties
Molecular Weight: 273.307 g/mol	logS: -3.51131	SlogP: 3.4932	Reactive groups: 0

Topological Properties
Globularity: 0.148084	Sterimol/B1: 2.67899	Sterimol/B2: 2.7862	Sterimol/B3: 4.15469
Sterimol/B4: 6.59521	Sterimol/L: 13.7205

Surface and Volume Properties
Accessible surface: 503.837	Positive charged surface: 267.756	Negative charged surface: 236.081	Volume: 261.75
Hydrophobic surface: 411.768	Hydrophilic surface: 92.069

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.