MMsINC Database Search


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MMsINC code: MMs03219387

Type: Neutral
Formula: C₂₂H₃₂O₂

SMILES:

O=C1CCC2(C3C(C4CCCC(C(=O)C)C4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C22H32O2/c1-14(23)18-5-4-6-19-17-8-7-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h13,17-20H,4-12H2,1-3H3/t17-,18+,19-,20-,21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.08 kcal/mol

Physical Properties
Molecular Weight: 328.496 g/mol	logS: -6.53082	SlogP: 5.1136	Reactive groups: 1

Topological Properties
Globularity: 0.141989	Sterimol/B1: 2.2882	Sterimol/B2: 2.80695	Sterimol/B3: 4.50849
Sterimol/B4: 7.38396	Sterimol/L: 14.413

Surface and Volume Properties
Accessible surface: 526.796	Positive charged surface: 356.08	Negative charged surface: 170.716	Volume: 340.75
Hydrophobic surface: 427.281	Hydrophilic surface: 99.515

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.