MMsINC Database Search


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MMsINC code: MMs02659940

Type: Neutral
Formula: C₁₈H₂₈O₂

SMILES:

OC12C3=C(CC(CC3=O)(C)C)CC(CC(C1)(C)C)(C2)C

InChI:

InChI=1/C18H28O2/c1-15(2)6-12-7-17(5)9-16(3,4)10-18(20,11-17)14(12)13(19)8-15/h20H,6-11H2,1-5H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9121 kcal/mol

Physical Properties
Molecular Weight: 276.42 g/mol	logS: -4.93826	SlogP: 4.0233	Reactive groups: 1

Topological Properties
Globularity: 0.274748	Sterimol/B1: 2.84708	Sterimol/B2: 3.4565	Sterimol/B3: 5.83586
Sterimol/B4: 6.15877	Sterimol/L: 12.1753

Surface and Volume Properties
Accessible surface: 472.198	Positive charged surface: 339.168	Negative charged surface: 133.03	Volume: 291.625
Hydrophobic surface: 343.501	Hydrophilic surface: 128.697

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

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.