MMsINC Database Search


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MMsINC code: MMs02990065

Type: Neutral
Formula: C₂₂H₂₈O₂

SMILES:

O1c2c(cc(C)c(c2)C)C(CC1(C)c1cc(C)c(cc1O)C)(C)C

InChI:

InChI=1/C22H28O2/c1-13-8-17(19(23)10-15(13)3)22(7)12-21(5,6)18-9-14(2)16(4)11-20(18)24-22/h8-11,23H,12H2,1-7H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.617 kcal/mol

Physical Properties
Molecular Weight: 324.464 g/mol	logS: -6.48018	SlogP: 5.91288	Reactive groups: 0

Topological Properties
Globularity: 0.0874331	Sterimol/B1: 2.53962	Sterimol/B2: 3.49	Sterimol/B3: 4.75117
Sterimol/B4: 7.94313	Sterimol/L: 16.0552

Surface and Volume Properties
Accessible surface: 586.37	Positive charged surface: 375.432	Negative charged surface: 210.939	Volume: 343.625
Hydrophobic surface: 506.804	Hydrophilic surface: 79.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.