MMsINC Database Search


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MMsINC code: MMs03458906

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O(C)C=1CC2=C(C3C(C4CCC(O)C4(CC3)CC)CC2)CC=1

InChI:

InChI=1/C20H30O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-19,21H,3-4,6-12H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.485 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.02491	SlogP: 4.5944	Reactive groups: 0

Topological Properties
Globularity: 0.0937348	Sterimol/B1: 2.18562	Sterimol/B2: 2.54515	Sterimol/B3: 5.11004
Sterimol/B4: 6.75523	Sterimol/L: 16.2278

Surface and Volume Properties
Accessible surface: 528.421	Positive charged surface: 433.631	Negative charged surface: 94.7896	Volume: 314.625
Hydrophobic surface: 449.217	Hydrophilic surface: 79.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.