MMsINC Database Search


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MMsINC code: MMs02381336

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

Oc1ccc(O)cc1C1C2=C(CCC(C)C1=C)C(CCC2)(C)C

InChI:

InChI=1/C21H28O2/c1-13-7-9-18-16(6-5-11-21(18,3)4)20(14(13)2)17-12-15(22)8-10-19(17)23/h8,10,12-13,20,22-23H,2,5-7,9,11H2,1,3-4H3/t13-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=279.037 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -6.08532	SlogP: 5.6742	Reactive groups: 0

Topological Properties
Globularity: 0.286937	Sterimol/B1: 3.40005	Sterimol/B2: 3.9987	Sterimol/B3: 4.98366
Sterimol/B4: 6.46554	Sterimol/L: 12.7658

Surface and Volume Properties
Accessible surface: 500.029	Positive charged surface: 345.708	Negative charged surface: 154.321	Volume: 318.5
Hydrophobic surface: 378.14	Hydrophilic surface: 121.889

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: 1

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Ions/Tautomers related molecules: no related molecules available.