MMsINC Database Search


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MMsINC code: MMs03522252

Type: Neutral
Formula: C₂₀H₁₇FO₂

SMILES:

Fc1cc2c(-c3c(C(O)C2O)c(c2c(cccc2)c3C)C)cc1

InChI:

InChI=1/C20H17FO2/c1-10-13-5-3-4-6-14(13)11(2)18-17(10)15-8-7-12(21)9-16(15)19(22)20(18)23/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)=134.021 kcal/mol

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

Topological Properties
Globularity: 0.0932949	Sterimol/B1: 2.20057	Sterimol/B2: 3.21688	Sterimol/B3: 4.06926
Sterimol/B4: 7.92002	Sterimol/L: 14.4826

Surface and Volume Properties
Accessible surface: 502.04	Positive charged surface: 280.881	Negative charged surface: 205.883	Volume: 289.125
Hydrophobic surface: 427.964	Hydrophilic surface: 74.076

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.