MMsINC Database Search


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MMsINC code: MMs02396671

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)=102.661 kcal/mol

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

Topological Properties
Globularity: 0.122295	Sterimol/B1: 2.88203	Sterimol/B2: 4.09634	Sterimol/B3: 4.80262
Sterimol/B4: 5.37725	Sterimol/L: 16.1045

Surface and Volume Properties
Accessible surface: 573.41	Positive charged surface: 428.18	Negative charged surface: 145.23	Volume: 342.375
Hydrophobic surface: 442.761	Hydrophilic surface: 130.649

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.