MMsINC Database Search


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

MMsINC code: MMs02401024

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

Oc1cc(c2C3C(C4CCC(=O)C4(CC3)C)CCc2c1)C

InChI:

InChI=1/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h9-10,14-16,20H,3-8H2,1-2H3/t14-,15-,16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.314 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -4.5865	SlogP: 4.12579	Reactive groups: 0

Topological Properties
Globularity: 0.118	Sterimol/B1: 2.07812	Sterimol/B2: 2.89228	Sterimol/B3: 4.727
Sterimol/B4: 6.95228	Sterimol/L: 13.469

Surface and Volume Properties
Accessible surface: 478.988	Positive charged surface: 318.392	Negative charged surface: 160.596	Volume: 285.375
Hydrophobic surface: 378.877	Hydrophilic surface: 100.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.