MMsINC Database Search


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MMsINC code: MMs03905641

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

OC1CCC2C3C(CCC12C)c1c(CC3O)cc(O)cc1

InChI:

InChI=1/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15+,16+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.791 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -2.56028	SlogP: 2.57997	Reactive groups: 0

Topological Properties
Globularity: 0.146858	Sterimol/B1: 2.77185	Sterimol/B2: 2.86721	Sterimol/B3: 5.02067
Sterimol/B4: 5.60081	Sterimol/L: 13.6085

Surface and Volume Properties
Accessible surface: 475.041	Positive charged surface: 352.75	Negative charged surface: 122.292	Volume: 285.5
Hydrophobic surface: 354.316	Hydrophilic surface: 120.725

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.