MMsINC Database Search


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MMsINC code: MMs02401957

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

OC1CCC2C3C(CCC12C)c1cc(O)ccc1CC3

InChI:

InChI=1/C18H24O2/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h2,4,10,13-14,16-17,19-20H,3,5-9H2,1H3/t13-,14+,16+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8476 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -4.21839	SlogP: 3.60917	Reactive groups: 0

Topological Properties
Globularity: 0.143711	Sterimol/B1: 1.969	Sterimol/B2: 3.62627	Sterimol/B3: 5.28225
Sterimol/B4: 5.71421	Sterimol/L: 13.5947

Surface and Volume Properties
Accessible surface: 478.81	Positive charged surface: 346.886	Negative charged surface: 131.924	Volume: 279
Hydrophobic surface: 368.453	Hydrophilic surface: 110.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.