MMsINC Database Search


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MMsINC code: MMs03223018

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

O=C1CCC2(C3C(C4CC(=CC4(CC3)C)C(=O)C)CCC2=C1)C

InChI:

InChI=1/C21H28O2/c1-13(22)14-10-19-17-5-4-15-11-16(23)6-9-21(15,3)18(17)7-8-20(19,2)12-14/h11-12,17-19H,4-10H2,1-3H3/t17-,18-,19-,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.508 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -5.93306	SlogP: 4.6436	Reactive groups: 1

Topological Properties
Globularity: 0.14911	Sterimol/B1: 3.12427	Sterimol/B2: 3.73705	Sterimol/B3: 4.36428
Sterimol/B4: 5.83543	Sterimol/L: 15.6842

Surface and Volume Properties
Accessible surface: 523.479	Positive charged surface: 342.583	Negative charged surface: 180.896	Volume: 322.875
Hydrophobic surface: 395.358	Hydrophilic surface: 128.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.