MMsINC Database Search


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MMsINC code: MMs02412280

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1CCC2(C3C(C4CC(C(=O)C)C4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C20H28O2/c1-12(21)17-11-18-15-5-4-13-10-14(22)6-8-19(13,2)16(15)7-9-20(17,18)3/h10,15-18H,4-9,11H2,1-3H3/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)=116.765 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -5.50038	SlogP: 4.3334	Reactive groups: 1

Topological Properties
Globularity: 0.111379	Sterimol/B1: 3.44772	Sterimol/B2: 3.63087	Sterimol/B3: 4.34616
Sterimol/B4: 4.52495	Sterimol/L: 15.9445

Surface and Volume Properties
Accessible surface: 508.94	Positive charged surface: 293.78	Negative charged surface: 160.162	Volume: 309.875
Hydrophobic surface: 407.734	Hydrophilic surface: 101.206

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.