MMsINC Database Search


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MMsINC code: MMs03462751

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

OC1C2C(CCCC2(C2C(=C1)C=C(C(C)C)C(=O)C2=O)C)(C)C

InChI:

InChI=1/C20H28O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,14-15,18,21H,6-8H2,1-5H3/t14-,15+,18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.61 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -5.76807	SlogP: 3.4703	Reactive groups: 1

Topological Properties
Globularity: 0.121063	Sterimol/B1: 2.78109	Sterimol/B2: 4.17708	Sterimol/B3: 5.07321
Sterimol/B4: 5.20028	Sterimol/L: 14.6716

Surface and Volume Properties
Accessible surface: 524.149	Positive charged surface: 354.436	Negative charged surface: 169.713	Volume: 319.5
Hydrophobic surface: 346.619	Hydrophilic surface: 177.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.