MMsINC Database Search


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MMsINC code: MMs03299053

Type: Neutral
Formula: C₂₀H₃₀O₃

SMILES:

O=C1CC2(C(CC(=O)C=C2C)C(CCC(O)(C=C)C)(C)C1C)C

InChI:

InChI=1/C20H30O3/c1-7-18(4,23)8-9-19(5)14(3)16(22)12-20(6)13(2)10-15(21)11-17(19)20/h7,10,14,17,23H,1,8-9,11-12H2,2-6H3/t14-,17+,18+,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.13 kcal/mol

Physical Properties
Molecular Weight: 318.457 g/mol	logS: -3.19869	SlogP: 3.8604	Reactive groups: 1

Topological Properties
Globularity: 0.164788	Sterimol/B1: 2.80674	Sterimol/B2: 2.92828	Sterimol/B3: 5.0348
Sterimol/B4: 7.52906	Sterimol/L: 15.5079

Surface and Volume Properties
Accessible surface: 535.039	Positive charged surface: 310.547	Negative charged surface: 224.493	Volume: 330.125
Hydrophobic surface: 325.586	Hydrophilic surface: 209.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.