MMsINC Database Search


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MMsINC code: MMs02813286

Type: Neutral
Formula: C₂₁H₂₆O₂

SMILES:

Oc1c2c(cccc2)c(O)c(C)c1C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C21H26O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12,22-23H,7,9,13H2,1-4H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9298 kcal/mol

Physical Properties
Molecular Weight: 310.437 g/mol	logS: -6.37215	SlogP: 5.79459	Reactive groups: 0

Topological Properties
Globularity: 0.0926702	Sterimol/B1: 2.13288	Sterimol/B2: 2.57192	Sterimol/B3: 6.08919
Sterimol/B4: 8.25634	Sterimol/L: 16.6809

Surface and Volume Properties
Accessible surface: 599.114	Positive charged surface: 385.155	Negative charged surface: 203.443	Volume: 333.125
Hydrophobic surface: 518.919	Hydrophilic surface: 80.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.