MMsINC Database Search


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MMsINC code: MMs03769226

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

OC1C2C(=C(CCC=C)C3(CC3)C1=C)C(=O)C(C2)(CO)C

InChI:

InChI=1/C18H24O3/c1-4-5-6-13-14-12(9-17(3,10-19)16(14)21)15(20)11(2)18(13)7-8-18/h4,12,15,19-20H,1-2,5-10H2,3H3/t12-,15+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1059 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -3.086	SlogP: 2.5477	Reactive groups: 1

Topological Properties
Globularity: 0.188696	Sterimol/B1: 2.40763	Sterimol/B2: 4.87338	Sterimol/B3: 5.02843
Sterimol/B4: 7.98538	Sterimol/L: 11.673

Surface and Volume Properties
Accessible surface: 507.682	Positive charged surface: 323.249	Negative charged surface: 184.434	Volume: 298.75
Hydrophobic surface: 286.411	Hydrophilic surface: 221.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.