MMsINC Database Search


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MMsINC code: MMs02218675

Type: Neutral
Formula: C₂₀H₂₈O

SMILES:

O=C1CCC2(C3C(C4=C(CC3)C(CC4)(C)C)CCC2=C1)C

InChI:

InChI=1/C20H28O/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/h12,15,18H,4-11H2,1-3H3/t15-,18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7306 kcal/mol

Physical Properties
Molecular Weight: 284.443 g/mol	logS: -6.04379	SlogP: 5.2186	Reactive groups: 1

Topological Properties
Globularity: 0.156488	Sterimol/B1: 2.37594	Sterimol/B2: 2.78504	Sterimol/B3: 5.34352
Sterimol/B4: 5.70804	Sterimol/L: 14.3455

Surface and Volume Properties
Accessible surface: 499.662	Positive charged surface: 350.442	Negative charged surface: 149.22	Volume: 306.875
Hydrophobic surface: 403.56	Hydrophilic surface: 96.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.