MMsINC Database Search


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MMsINC code: MMs02177147

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

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

InChI:

InChI=1/C21H32O2/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/h14-18H,4-12H2,1-3H3/t14-,15+,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)=120.165 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -5.47124	SlogP: 4.8034	Reactive groups: 0

Topological Properties
Globularity: 0.232069	Sterimol/B1: 2.61758	Sterimol/B2: 3.50751	Sterimol/B3: 5.39291
Sterimol/B4: 5.76732	Sterimol/L: 14.9095

Surface and Volume Properties
Accessible surface: 513.909	Positive charged surface: 353.46	Negative charged surface: 160.449	Volume: 331.75
Hydrophobic surface: 424.297	Hydrophilic surface: 89.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.