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PUBCHEM-ZINC05766438

MMsINC code: MMs03379591

Type: Neutral
Formula: C₂₈H₄₄O

SMILES:

OC1CC(\C=C\C=2C3CCC(C(\C=C\C(C(C)C)C)C)C3(CCC=2)C)=C(CC1)C

InChI:

InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26-,27-,28+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.706 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.659 g/mol	logS: -9.62481	SlogP: 7.641	Reactive groups: 0

Topological Properties
Globularity: 0.069595	Sterimol/B1: 2.16377	Sterimol/B2: 4.02388	Sterimol/B3: 4.56153
Sterimol/B4: 8.45804	Sterimol/L: 19.2141

Surface and Volume Properties
Accessible surface: 706.519	Positive charged surface: 516.546	Negative charged surface: 189.973	Volume: 445.875
Hydrophobic surface: 558.354	Hydrophilic surface: 148.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.