MMsINC Database Search


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MMsINC code: MMs02396672

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

Oc1cc2c(cc1C(C)C)CCC1C(CCCC12C)(C(OC)=O)C

InChI:

InChI=1/C21H30O3/c1-13(2)15-11-14-7-8-18-20(3,16(14)12-17(15)22)9-6-10-21(18,4)19(23)24-5/h11-13,18,22H,6-10H2,1-5H3/t18-,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.498 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -5.78844	SlogP: 4.69887	Reactive groups: 0

Topological Properties
Globularity: 0.124426	Sterimol/B1: 2.37159	Sterimol/B2: 4.68964	Sterimol/B3: 4.93144
Sterimol/B4: 4.95235	Sterimol/L: 15.0125

Surface and Volume Properties
Accessible surface: 565.235	Positive charged surface: 409.493	Negative charged surface: 155.742	Volume: 338.375
Hydrophobic surface: 429.601	Hydrophilic surface: 135.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.