MMsINC Database Search


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MMsINC code: MMs03520797

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O=C1CCC2C3C(C4=C(CC3)C(=O)C(=O)C=C4)CCC12C

InChI:

InChI=1/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.071 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.90288	SlogP: 2.7964	Reactive groups: 1

Topological Properties
Globularity: 0.120708	Sterimol/B1: 1.969	Sterimol/B2: 3.58119	Sterimol/B3: 4.8786
Sterimol/B4: 5.32177	Sterimol/L: 13.4665

Surface and Volume Properties
Accessible surface: 469.45	Positive charged surface: 280.958	Negative charged surface: 188.493	Volume: 270.875
Hydrophobic surface: 327.529	Hydrophilic surface: 141.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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.