MMsINC Database Search


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MMsINC code: MMs02177298

Type: Neutral
Formula: C₂₀H₃₀O

SMILES:

O=C1CC2CCC3C(CCC4=C3CCC4(C)C)C2(CC1)C

InChI:

InChI=1/C20H30O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h13,15,18H,4-12H2,1-3H3/t13-,15+,18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2913 kcal/mol

Physical Properties
Molecular Weight: 286.459 g/mol	logS: -6.12633	SlogP: 5.2985	Reactive groups: 0

Topological Properties
Globularity: 0.228057	Sterimol/B1: 3.54884	Sterimol/B2: 3.88854	Sterimol/B3: 4.04346
Sterimol/B4: 4.96897	Sterimol/L: 13.9324

Surface and Volume Properties
Accessible surface: 485.218	Positive charged surface: 353.973	Negative charged surface: 131.245	Volume: 309.5
Hydrophobic surface: 401.648	Hydrophilic surface: 83.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.