MMsINC Database Search


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MMsINC code: MMs03522221

Type: Neutral
Formula: C₂₀H₁₇FO₂

SMILES:

Fc1c2c(ccc1)c(c-1c(C(O)C(O)c3c-1cccc3)c2C)C

InChI:

InChI=1/C20H17FO2/c1-10-12-8-5-9-15(21)16(12)11(2)18-17(10)13-6-3-4-7-14(13)19(22)20(18)23/h3-9,19-20,22-23H,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.6 kcal/mol

Physical Properties
Molecular Weight: 308.352 g/mol	logS: -6.62284	SlogP: 4.53414	Reactive groups: 0

Topological Properties
Globularity: 0.0795112	Sterimol/B1: 2.04298	Sterimol/B2: 3.47527	Sterimol/B3: 3.79059
Sterimol/B4: 7.54586	Sterimol/L: 14.2751

Surface and Volume Properties
Accessible surface: 499.184	Positive charged surface: 283.115	Negative charged surface: 204.453	Volume: 290
Hydrophobic surface: 415.671	Hydrophilic surface: 83.513

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