MMsINC Database Search


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MMsINC code: MMs03514948

Type: Neutral
Formula: C₂₁H₂₁FO₃

SMILES:

Fc1cccc(C2C3(C(CC=C2C=C)C(=O)C(C)=C(C)C3=O)C)c1O

InChI:

InChI=1/C21H21FO3/c1-5-13-9-10-15-18(23)11(2)12(3)20(25)21(15,4)17(13)14-7-6-8-16(22)19(14)24/h5-9,15,17,24H,1,10H2,2-4H3/t15-,17-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.231 kcal/mol

Physical Properties
Molecular Weight: 340.394 g/mol	logS: -3.96279	SlogP: 4.2417	Reactive groups: 1

Topological Properties
Globularity: 0.291045	Sterimol/B1: 3.96945	Sterimol/B2: 4.58507	Sterimol/B3: 5.01703
Sterimol/B4: 5.80406	Sterimol/L: 13.0198

Surface and Volume Properties
Accessible surface: 524.869	Positive charged surface: 302.647	Negative charged surface: 222.222	Volume: 319.75
Hydrophobic surface: 420.415	Hydrophilic surface: 104.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.