MMsINC Database Search


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MMsINC code: MMs00729588

Type: Neutral
Formula: C₂₁H₁₆FNO₃

SMILES:

Fc1ccc(cc1)C(CCN1C(=O)c2c(cccc2)C1=O)c1occc1

InChI:

InChI=1/C21H16FNO3/c22-15-9-7-14(8-10-15)16(19-6-3-13-26-19)11-12-23-20(24)17-4-1-2-5-18(17)21(23)25/h1-10,13,16H,11-12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4598 kcal/mol

Physical Properties
Molecular Weight: 349.361 g/mol	logS: -5.65488	SlogP: 4.2369	Reactive groups: 0

Topological Properties
Globularity: 0.125894	Sterimol/B1: 3.88297	Sterimol/B2: 4.07387	Sterimol/B3: 4.30765
Sterimol/B4: 7.27139	Sterimol/L: 15.5711

Surface and Volume Properties
Accessible surface: 597.524	Positive charged surface: 303.563	Negative charged surface: 293.961	Volume: 323.75
Hydrophobic surface: 523.127	Hydrophilic surface: 74.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.