MMsINC Database Search


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

MMsINC code: MMs02393206

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)C

InChI:

InChI=1/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4-5,12,15-17,22H,6-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.683 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -4.26666	SlogP: 4.0453	Reactive groups: 1

Topological Properties
Globularity: 0.139367	Sterimol/B1: 2.12549	Sterimol/B2: 3.68798	Sterimol/B3: 5.17596
Sterimol/B4: 5.27624	Sterimol/L: 14.4896

Surface and Volume Properties
Accessible surface: 495.152	Positive charged surface: 328.828	Negative charged surface: 166.324	Volume: 308
Hydrophobic surface: 361.581	Hydrophilic surface: 133.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.