MMsINC Database Search


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MMsINC code: MMs00465022

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

O=C1CCC2(C3C(C4CCC(C(=O)C)C4(CC3)C)C=CC2=C1)C

InChI:

InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.725 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -5.49098	SlogP: 4.4995	Reactive groups: 1

Topological Properties
Globularity: 0.17171	Sterimol/B1: 2.70902	Sterimol/B2: 3.35773	Sterimol/B3: 4.6371
Sterimol/B4: 5.82798	Sterimol/L: 14.9257

Surface and Volume Properties
Accessible surface: 502.65	Positive charged surface: 327.501	Negative charged surface: 175.149	Volume: 320.125
Hydrophobic surface: 396.76	Hydrophilic surface: 105.89

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.