MMsINC Database Search


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MMsINC code: MMs01216495

Type: Neutral
Formula: C₁₇H₁₈FNO₄

SMILES:

Fc1cc(OCC(=O)c2c(C)c(n(C)c2C)C(OC)=O)ccc1

InChI:

InChI=1/C17H18FNO4/c1-10-15(11(2)19(3)16(10)17(21)22-4)14(20)9-23-13-7-5-6-12(18)8-13/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2114 kcal/mol

Physical Properties
Molecular Weight: 319.332 g/mol	logS: -3.17523	SlogP: 3.18854	Reactive groups: 0

Topological Properties
Globularity: 0.0782681	Sterimol/B1: 2.10053	Sterimol/B2: 3.34563	Sterimol/B3: 5.57909
Sterimol/B4: 7.2801	Sterimol/L: 17.5081

Surface and Volume Properties
Accessible surface: 574.063	Positive charged surface: 360.905	Negative charged surface: 213.159	Volume: 300.125
Hydrophobic surface: 496.066	Hydrophilic surface: 77.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.