MMsINC Database Search


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MMsINC code: MMs03147487

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

OC1CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C

InChI:

InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0424 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -2.84342	SlogP: 3.3293	Reactive groups: 1

Topological Properties
Globularity: 0.134977	Sterimol/B1: 2.41817	Sterimol/B2: 3.07774	Sterimol/B3: 5.55254
Sterimol/B4: 5.91724	Sterimol/L: 13.4035

Surface and Volume Properties
Accessible surface: 471.257	Positive charged surface: 326.38	Negative charged surface: 144.878	Volume: 271.75
Hydrophobic surface: 362.712	Hydrophilic surface: 108.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.