MMsINC Database Search


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MMsINC code: MMs02218673

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

O=C1CCC=2C(=C1)CCC1C3CCC(C(=O)C)(C)C3(CCC1=2)C

InChI:

InChI=1/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.511 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -4.80789	SlogP: 4.7877	Reactive groups: 1

Topological Properties
Globularity: 0.146043	Sterimol/B1: 1.97761	Sterimol/B2: 3.2157	Sterimol/B3: 4.93814
Sterimol/B4: 7.07648	Sterimol/L: 14.5371

Surface and Volume Properties
Accessible surface: 514.451	Positive charged surface: 339.249	Negative charged surface: 175.202	Volume: 317.875
Hydrophobic surface: 412.177	Hydrophilic surface: 102.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.