MMsINC Database Search


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MMsINC code: MMs00469104

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

OC12C3C(CCC1(C)C(=O)CC2)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H26O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17+,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.708 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -3.13904	SlogP: 3.2023	Reactive groups: 1

Topological Properties
Globularity: 0.269254	Sterimol/B1: 2.33942	Sterimol/B2: 3.44773	Sterimol/B3: 4.93399
Sterimol/B4: 6.47804	Sterimol/L: 12.5585

Surface and Volume Properties
Accessible surface: 469.679	Positive charged surface: 296.126	Negative charged surface: 173.553	Volume: 292.75
Hydrophobic surface: 328.973	Hydrophilic surface: 140.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.