MMsINC Database Search


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MMsINC code: MMs00617249

Type: Neutral
Formula: C₂₁H₁₈FNO

SMILES:

Fc1ccc(cc1)\C=C/1\CCc2c(n(c3c2cc(cc3)C)C)C\1=O

InChI:

InChI=1/C21H18FNO/c1-13-3-10-19-18(11-13)17-9-6-15(21(24)20(17)23(19)2)12-14-4-7-16(22)8-5-14/h3-5,7-8,10-12H,6,9H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7589 kcal/mol

Physical Properties
Molecular Weight: 319.379 g/mol	logS: -5.14462	SlogP: 5.19749	Reactive groups: 1

Topological Properties
Globularity: 0.0505698	Sterimol/B1: 2.24321	Sterimol/B2: 3.38247	Sterimol/B3: 3.73657
Sterimol/B4: 8.07161	Sterimol/L: 16.3504

Surface and Volume Properties
Accessible surface: 563.274	Positive charged surface: 330.282	Negative charged surface: 227.486	Volume: 310.375
Hydrophobic surface: 527.273	Hydrophilic surface: 36.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.