MMsINC Database Search


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MMsINC code: MMs02417598

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C(=O)CC12C)C#C

InChI:

InChI=1/C20H22O3/c1-3-20(23)9-8-16-15-6-4-12-10-13(21)5-7-14(12)18(15)17(22)11-19(16,20)2/h1,10,15-16,23H,4-9,11H2,2H3/t15-,16-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.198 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -3.47592	SlogP: 2.73571	Reactive groups: 1

Topological Properties
Globularity: 0.180584	Sterimol/B1: 2.45069	Sterimol/B2: 3.44384	Sterimol/B3: 5.52174
Sterimol/B4: 6.71169	Sterimol/L: 13.6888

Surface and Volume Properties
Accessible surface: 497.438	Positive charged surface: 312.082	Negative charged surface: 185.355	Volume: 301.75
Hydrophobic surface: 376.568	Hydrophilic surface: 120.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.