MMsINC Database Search


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MMsINC code: MMs02186993

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(=O)C)CC3)C

InChI:

InChI=1/C21H30O2/c1-13(22)14-8-10-20(2)15(12-14)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h8,15-18H,4-7,9-12H2,1-3H3/t15-,16+,17+,18+,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.833 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -5.3887	SlogP: 4.7235	Reactive groups: 1

Topological Properties
Globularity: 0.162502	Sterimol/B1: 3.38513	Sterimol/B2: 3.59185	Sterimol/B3: 4.91029
Sterimol/B4: 5.1049	Sterimol/L: 14.949

Surface and Volume Properties
Accessible surface: 519.709	Positive charged surface: 346.202	Negative charged surface: 173.506	Volume: 325.5
Hydrophobic surface: 404.288	Hydrophilic surface: 115.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.