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SIAL-ZINC04521924

MMsINC code: MMs03916718

Type: Neutral
Formula: C₂₇H₄₄O

SMILES:

OC1C\C(=C/C=C\2/C3CCC(C(CCCC(C)C)C)C3(CCC/2)C)\C(CC1)=C

InChI:

InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.893 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.648 g/mol	logS: -10.1453	SlogP: 7.619	Reactive groups: 0

Topological Properties
Globularity: 0.0660418	Sterimol/B1: 2.70256	Sterimol/B2: 3.24314	Sterimol/B3: 6.02261
Sterimol/B4: 8.22517	Sterimol/L: 20.5285

Surface and Volume Properties
Accessible surface: 728.118	Positive charged surface: 529.11	Negative charged surface: 199.008	Volume: 439.25
Hydrophobic surface: 574.818	Hydrophilic surface: 153.3

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

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Ions/Tautomers related molecules: no related molecules available.