MMsINC Database Search


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MMsINC code: MMs03522211

Type: Neutral
Formula: C₂₀H₁₇FO₂

SMILES:

Fc1c2c(ccc1)c(c1c(-c3c(cccc3)C(O)C1O)c2C)C

InChI:

InChI=1/C20H17FO2/c1-10-12-8-5-9-15(21)16(12)11(2)17-13-6-3-4-7-14(13)19(22)20(23)18(10)17/h3-9,19-20,22-23H,1-2H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.277 kcal/mol

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

Topological Properties
Globularity: 0.0853322	Sterimol/B1: 2.56271	Sterimol/B2: 2.57645	Sterimol/B3: 4.55074
Sterimol/B4: 7.59651	Sterimol/L: 14.2073

Surface and Volume Properties
Accessible surface: 499.834	Positive charged surface: 289.15	Negative charged surface: 196.741	Volume: 290.75
Hydrophobic surface: 425.629	Hydrophilic surface: 74.205

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.