MMsINC Database Search


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

MMsINC code: MMs02171925

Type: Neutral
Formula: C₂₀H₃₀O₃

SMILES:

O=C1CCC2C3C(CCC12C)C1(CCC(=O)CC1(CC3)C)CO

InChI:

InChI=1/C20H30O3/c1-18-8-6-14-15-3-4-17(23)19(15,2)9-7-16(14)20(18,12-21)10-5-13(22)11-18/h14-16,21H,3-12H2,1-2H3/t14-,15-,16-,18-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.49 kcal/mol

Physical Properties
Molecular Weight: 318.457 g/mol	logS: -3.48592	SlogP: 3.5298	Reactive groups: 0

Topological Properties
Globularity: 0.276897	Sterimol/B1: 2.14534	Sterimol/B2: 4.15363	Sterimol/B3: 4.57034
Sterimol/B4: 6.79158	Sterimol/L: 12.3435

Surface and Volume Properties
Accessible surface: 492.509	Positive charged surface: 335.324	Negative charged surface: 157.184	Volume: 318.625
Hydrophobic surface: 350.917	Hydrophilic surface: 141.592

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.