MMsINC Database Search


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MMsINC code: MMs03337881

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O(C)C=1CC2=C(C3C(C4CC(O)CC4(CC3)CC)CC2)CC=1

InChI:

InChI=1/C20H30O2/c1-3-20-9-8-17-16-7-5-15(22-2)10-13(16)4-6-18(17)19(20)11-14(21)12-20/h5,14,17-19,21H,3-4,6-12H2,1-2H3/t14-,17+,18-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.985 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.65181	SlogP: 4.5944	Reactive groups: 0

Topological Properties
Globularity: 0.122209	Sterimol/B1: 2.30502	Sterimol/B2: 2.57419	Sterimol/B3: 5.74366
Sterimol/B4: 6.49666	Sterimol/L: 16.0034

Surface and Volume Properties
Accessible surface: 531.489	Positive charged surface: 429.582	Negative charged surface: 101.908	Volume: 317.25
Hydrophobic surface: 440.747	Hydrophilic surface: 90.742

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.