MMsINC Database Search


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MMsINC code: MMs03522261

Type: Neutral
Formula: C₂₁H₁₉FO₂

SMILES:

Fc1c2c(-c3c(C(O)C2OC)c(c2c(cccc2)c3C)C)ccc1

InChI:

InChI=1/C21H19FO2/c1-11-13-7-4-5-8-14(13)12(2)18-17(11)15-9-6-10-16(22)19(15)21(24-3)20(18)23/h4-10,20-21,23H,1-3H3/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.996 kcal/mol

Physical Properties
Molecular Weight: 322.379 g/mol	logS: -6.96802	SlogP: 5.18824	Reactive groups: 0

Topological Properties
Globularity: 0.149603	Sterimol/B1: 2.47435	Sterimol/B2: 3.95356	Sterimol/B3: 4.53612
Sterimol/B4: 7.71135	Sterimol/L: 13.8966

Surface and Volume Properties
Accessible surface: 525.531	Positive charged surface: 318.292	Negative charged surface: 192.215	Volume: 309.25
Hydrophobic surface: 489.979	Hydrophilic surface: 35.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.