MMsINC Database Search


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MMsINC code: MMs02218834

Type: Neutral
Formula: C₂₀H₃₀O

SMILES:

Oc1cc2c(cc1C(C)C)CCC1C(CCCC12C)(C)C

InChI:

InChI=1/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.828 kcal/mol

Physical Properties
Molecular Weight: 286.459 g/mol	logS: -7.59458	SlogP: 5.54577	Reactive groups: 0

Topological Properties
Globularity: 0.119993	Sterimol/B1: 2.42677	Sterimol/B2: 3.37584	Sterimol/B3: 5.16192
Sterimol/B4: 5.17918	Sterimol/L: 14.2138

Surface and Volume Properties
Accessible surface: 520.626	Positive charged surface: 369.006	Negative charged surface: 151.62	Volume: 311.75
Hydrophobic surface: 392.1	Hydrophilic surface: 128.526

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