MMsINC Database Search


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MMsINC code: MMs03083236

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

OC1CCC2C3C(CCC12C)c1cc(O)c(O)cc1CC3

InChI:

InChI=1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4457 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -3.85644	SlogP: 3.31477	Reactive groups: 0

Topological Properties
Globularity: 0.129537	Sterimol/B1: 1.97971	Sterimol/B2: 3.55666	Sterimol/B3: 5.33661
Sterimol/B4: 5.68793	Sterimol/L: 14.1696

Surface and Volume Properties
Accessible surface: 493.474	Positive charged surface: 359.639	Negative charged surface: 133.835	Volume: 285.125
Hydrophobic surface: 337.426	Hydrophilic surface: 156.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.