MMsINC Database Search


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MMsINC code: MMs03540619

Type: Neutral
Formula: C₂₄H₁₅FO₂

SMILES:

Fc1cc2c3c4c5c(c6c(cc5ccc4cc2cc1)C(O)C(O)C=C6)cc3

InChI:

InChI=1/C24H15FO2/c25-15-4-3-12-9-13-1-2-14-10-20-16(7-8-21(26)24(20)27)17-5-6-18(19(12)11-15)22(13)23(14)17/h1-11,21,24,26-27H/t21-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.42 kcal/mol

Physical Properties
Molecular Weight: 354.38 g/mol	logS: -8.83958	SlogP: 5.3929	Reactive groups: 0

Topological Properties
Globularity: 0.0263066	Sterimol/B1: 2.42455	Sterimol/B2: 3.45157	Sterimol/B3: 3.68471
Sterimol/B4: 7.54421	Sterimol/L: 16.2954

Surface and Volume Properties
Accessible surface: 551.847	Positive charged surface: 270.058	Negative charged surface: 237.503	Volume: 323.5
Hydrophobic surface: 449.635	Hydrophilic surface: 102.212

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.