MMsINC Database Search


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MMsINC code: MMs01387478

Type: Neutral
Formula: C₂₄H₂₃FO₄

SMILES:

Fc1cc(ccc1)C1(CCCC1)C(OCC1=CC(Oc2c1ccc(C)c2C)=O)=O

InChI:

InChI=1/C24H23FO4/c1-15-8-9-20-17(12-21(26)29-22(20)16(15)2)14-28-23(27)24(10-3-4-11-24)18-6-5-7-19(25)13-18/h5-9,12-13H,3-4,10-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.234 kcal/mol

Physical Properties
Molecular Weight: 394.442 g/mol	logS: -7.27944	SlogP: 4.80014	Reactive groups: 0

Topological Properties
Globularity: 0.0762879	Sterimol/B1: 2.93989	Sterimol/B2: 4.03924	Sterimol/B3: 4.86869
Sterimol/B4: 6.79709	Sterimol/L: 16.7458

Surface and Volume Properties
Accessible surface: 648.768	Positive charged surface: 368.826	Negative charged surface: 279.942	Volume: 373.875
Hydrophobic surface: 567.643	Hydrophilic surface: 81.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.