MMsINC Database Search


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MMsINC code: MMs03230582

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(CC(=O)CCC1CC3)C

InChI:

InChI=1/C19H28O2/c1-18-10-9-16-14(15(18)7-8-17(18)21)6-4-12-3-5-13(20)11-19(12,16)2/h12,14-16H,3-11H2,1-2H3/t12-,14-,15+,16+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.211 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -4.4408	SlogP: 4.1673	Reactive groups: 0

Topological Properties
Globularity: 0.179003	Sterimol/B1: 2.05951	Sterimol/B2: 3.96901	Sterimol/B3: 4.46659
Sterimol/B4: 5.11296	Sterimol/L: 13.4079

Surface and Volume Properties
Accessible surface: 478.418	Positive charged surface: 325.877	Negative charged surface: 152.541	Volume: 292.75
Hydrophobic surface: 370.806	Hydrophilic surface: 107.612

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.