MMsINC Database Search


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MMsINC code: MMs03230089

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

O=C1CCC2C3C(C4CCC(C(=O)CO)C4(CC3)C)CCC2=C1

InChI:

InChI=1/C20H28O3/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)19(23)11-21/h10,14-18,21H,2-9,11H2,1H3/t14-,15+,16+,17+,18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6086 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -5.29048	SlogP: 3.3058	Reactive groups: 1

Topological Properties
Globularity: 0.131276	Sterimol/B1: 2.03377	Sterimol/B2: 4.42569	Sterimol/B3: 4.59692
Sterimol/B4: 5.84743	Sterimol/L: 15.4131

Surface and Volume Properties
Accessible surface: 524.134	Positive charged surface: 368.119	Negative charged surface: 156.015	Volume: 316.625
Hydrophobic surface: 382.263	Hydrophilic surface: 141.871

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