MMsINC Database Search


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MMsINC code: MMs02497567

Type: Neutral
Formula: C₁₈H₂₈O₂

SMILES:

OC1C2=C(C)C(=O)C=CC2(CCC1C(CCCC)C)C

InChI:

InChI=1/C18H28O2/c1-5-6-7-12(2)14-8-10-18(4)11-9-15(19)13(3)16(18)17(14)20/h9,11-12,14,17,20H,5-8,10H2,1-4H3/t12-,14-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1403 kcal/mol

Physical Properties
Molecular Weight: 276.42 g/mol	logS: -5.02354	SlogP: 4.0453	Reactive groups: 1

Topological Properties
Globularity: 0.167405	Sterimol/B1: 2.97962	Sterimol/B2: 3.63283	Sterimol/B3: 5.05999
Sterimol/B4: 5.2963	Sterimol/L: 14.5332

Surface and Volume Properties
Accessible surface: 514.254	Positive charged surface: 343.185	Negative charged surface: 171.069	Volume: 299.5
Hydrophobic surface: 377.973	Hydrophilic surface: 136.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.