MMsINC Database Search


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MMsINC code: MMs02417063

Type: Neutral
Formula: C₂₀H₃₀O₃

SMILES:

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

InChI:

InChI=1/C20H30O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h13-16,23H,4-11H2,1-3H3/t13-,14+,15-,16+,18+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.806 kcal/mol

Physical Properties
Molecular Weight: 318.457 g/mol	logS: -3.1099	SlogP: 3.5282	Reactive groups: 0

Topological Properties
Globularity: 0.155587	Sterimol/B1: 2.25436	Sterimol/B2: 3.81432	Sterimol/B3: 5.02618
Sterimol/B4: 5.3068	Sterimol/L: 13.937

Surface and Volume Properties
Accessible surface: 502.338	Positive charged surface: 339.633	Negative charged surface: 162.706	Volume: 318
Hydrophobic surface: 346.126	Hydrophilic surface: 156.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.