MMsINC Database Search


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MMsINC code: MMs03226003

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

OC12C3CCC(C(=O)C)C3(CCC1C1C(=CC(=O)CC1)CC2)C

InChI:

InChI=1/C20H28O3/c1-12(21)16-5-6-18-19(16,2)9-8-17-15-4-3-14(22)11-13(15)7-10-20(17,18)23/h11,15-18,23H,3-10H2,1-2H3/t15-,16-,17+,18+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.938 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -2.71391	SlogP: 3.4483	Reactive groups: 1

Topological Properties
Globularity: 0.139411	Sterimol/B1: 2.19594	Sterimol/B2: 2.51222	Sterimol/B3: 5.17649
Sterimol/B4: 6.56561	Sterimol/L: 14.6344

Surface and Volume Properties
Accessible surface: 507.353	Positive charged surface: 337.69	Negative charged surface: 169.663	Volume: 313.875
Hydrophobic surface: 407.387	Hydrophilic surface: 99.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.