MMsINC Database Search


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MMsINC code: MMs03522133

Type: Neutral
Formula: C₂₀H₁₇FO₂

SMILES:

Fc1c2c(c3c(c1)c(c1c(C=CC(O)C1O)c3C)C)cccc2

InChI:

InChI=1/C20H17FO2/c1-10-12-7-8-17(22)20(23)19(12)11(2)15-9-16(21)13-5-3-4-6-14(13)18(10)15/h3-9,17,20,22-23H,1-2H3/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.98 kcal/mol

Physical Properties
Molecular Weight: 308.352 g/mol	logS: -6.58016	SlogP: 4.26554	Reactive groups: 0

Topological Properties
Globularity: 0.0493953	Sterimol/B1: 2.20263	Sterimol/B2: 2.53678	Sterimol/B3: 4.09797
Sterimol/B4: 7.56284	Sterimol/L: 14.3407

Surface and Volume Properties
Accessible surface: 497.708	Positive charged surface: 284.476	Negative charged surface: 196.485	Volume: 289.75
Hydrophobic surface: 408.63	Hydrophilic surface: 89.078

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.