MMsINC Database Search


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MMsINC code: MMs03166966

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)CCC12C)C#C

InChI:

InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,17-18,22H,4-11H2,2H3/t17-,18+,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2107 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -3.97324	SlogP: 3.55671	Reactive groups: 1

Topological Properties
Globularity: 0.129956	Sterimol/B1: 1.98523	Sterimol/B2: 3.69553	Sterimol/B3: 4.92449
Sterimol/B4: 5.30474	Sterimol/L: 15.2688

Surface and Volume Properties
Accessible surface: 509.196	Positive charged surface: 330.906	Negative charged surface: 178.29	Volume: 299.375
Hydrophobic surface: 412.961	Hydrophilic surface: 96.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.