MMsINC Database Search


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MMsINC code: MMs03147486

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.63 kcal/mol

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

Topological Properties
Globularity: 0.11031	Sterimol/B1: 2.21811	Sterimol/B2: 4.10027	Sterimol/B3: 4.73679
Sterimol/B4: 4.90406	Sterimol/L: 13.7625

Surface and Volume Properties
Accessible surface: 468.617	Positive charged surface: 327.659	Negative charged surface: 140.957	Volume: 269.625
Hydrophobic surface: 357.481	Hydrophilic surface: 111.136

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.