MMsINC Database Search


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

MMsINC code: MMs03375617

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

O1c2c(cc(O)cc2)CC2C3(C(CCC12C)C(CCC3)(C)C)C

InChI:

InChI=1/C21H30O2/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)13-14-12-15(22)6-7-16(14)23-21/h6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.129 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -6.43459	SlogP: 5.32837	Reactive groups: 0

Topological Properties
Globularity: 0.128637	Sterimol/B1: 2.62302	Sterimol/B2: 4.53527	Sterimol/B3: 4.86178
Sterimol/B4: 5.11593	Sterimol/L: 14.8727

Surface and Volume Properties
Accessible surface: 524.251	Positive charged surface: 357.572	Negative charged surface: 166.679	Volume: 325.625
Hydrophobic surface: 407.829	Hydrophilic surface: 116.422

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.