MMsINC Database Search


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MMsINC code: MMs00604118

Type: Neutral
Formula: C₁₉H₁₇FO₃

SMILES:

Fc1ccc(cc1)C=1C(=O)c2cc(CC)c(OC)cc2OC=1C

InChI:

InChI=1/C19H17FO3/c1-4-12-9-15-17(10-16(12)22-3)23-11(2)18(19(15)21)13-5-7-14(20)8-6-13/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.386 kcal/mol

Physical Properties
Molecular Weight: 312.34 g/mol	logS: -5.58649	SlogP: 4.40297	Reactive groups: 1

Topological Properties
Globularity: 0.0469463	Sterimol/B1: 2.16552	Sterimol/B2: 2.55323	Sterimol/B3: 3.83357
Sterimol/B4: 7.17251	Sterimol/L: 15.9724

Surface and Volume Properties
Accessible surface: 550.76	Positive charged surface: 344.157	Negative charged surface: 206.603	Volume: 295.5
Hydrophobic surface: 494.256	Hydrophilic surface: 56.504

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