MMsINC Database Search


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MMsINC code: MMs03444700

Type: Neutral
Formula: C₁₈H₃₀O

SMILES:

Oc1c(cc(cc1C(CC)C)C(CC)C)C(CC)C

InChI:

InChI=1/C18H30O/c1-7-12(4)15-10-16(13(5)8-2)18(19)17(11-15)14(6)9-3/h10-14,19H,7-9H2,1-6H3/t12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7723 kcal/mol

Physical Properties
Molecular Weight: 262.437 g/mol	logS: -6.45477	SlogP: 5.9327	Reactive groups: 0

Topological Properties
Globularity: 0.170467	Sterimol/B1: 2.06621	Sterimol/B2: 3.4518	Sterimol/B3: 4.53876
Sterimol/B4: 10.4572	Sterimol/L: 12.9222

Surface and Volume Properties
Accessible surface: 557.122	Positive charged surface: 400.262	Negative charged surface: 156.86	Volume: 308.25
Hydrophobic surface: 399.216	Hydrophilic surface: 157.906

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.