MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00446779

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)=129.621 kcal/mol

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

Topological Properties
Globularity: 0.180664	Sterimol/B1: 2.8817	Sterimol/B2: 3.13978	Sterimol/B3: 5.22828
Sterimol/B4: 5.28214	Sterimol/L: 13.2775

Surface and Volume Properties
Accessible surface: 481.267	Positive charged surface: 310.696	Negative charged surface: 170.572	Volume: 295.875
Hydrophobic surface: 348.553	Hydrophilic surface: 132.714

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.