MMsINC Database Search


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MMsINC code: MMs02185055

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

OC1CC2=CC(=O)C3C4CCC(=O)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.222 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -2.70015	SlogP: 3.0582	Reactive groups: 1

Topological Properties
Globularity: 0.169472	Sterimol/B1: 2.18368	Sterimol/B2: 3.88106	Sterimol/B3: 4.16176
Sterimol/B4: 5.35738	Sterimol/L: 13.5392

Surface and Volume Properties
Accessible surface: 479.174	Positive charged surface: 333.733	Negative charged surface: 145.441	Volume: 297.5
Hydrophobic surface: 352.637	Hydrophilic surface: 126.537

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.