MMsINC Database Search


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MMsINC code: MMs03260931

Type: Neutral
Formula: C₂₀H₃₂O

SMILES:

OC1CC2(C(CC\C(=C\CC\C(=C/C2)\C)\C)C1=C(C)C)C

InChI:

InChI=1/C20H32O/c1-14(2)19-17-10-9-15(3)7-6-8-16(4)11-12-20(17,5)13-18(19)21/h7,11,17-18,21H,6,8-10,12-13H2,1-5H3/b15-7-,16-11+/t17-,18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.964 kcal/mol

Physical Properties
Molecular Weight: 288.475 g/mol	logS: -4.37124	SlogP: 5.5666	Reactive groups: 0

Topological Properties
Globularity: 0.134029	Sterimol/B1: 2.38776	Sterimol/B2: 3.38183	Sterimol/B3: 3.56894
Sterimol/B4: 8.05252	Sterimol/L: 12.8495

Surface and Volume Properties
Accessible surface: 497.866	Positive charged surface: 342.977	Negative charged surface: 154.889	Volume: 319.125
Hydrophobic surface: 424.315	Hydrophilic surface: 73.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.