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PUBCHEM-ZINC05453198

MMsINC code: MMs03273518

Type: Neutral
Formula: C₂₈H₄₈O

SMILES:

OC1CC2CC=C3C(CCC4(C)C3(CCC4C(CCCC(C)C)C)C)C2(CC1)C

InChI:

InChI=1/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h11,19-24,29H,7-10,12-18H2,1-6H3/t20-,21+,22+,23-,24+,26+,27-,28+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.615 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.691 g/mol	logS: -10.5387	SlogP: 7.7788	Reactive groups: 0

Topological Properties
Globularity: 0.0787816	Sterimol/B1: 2.12778	Sterimol/B2: 2.91155	Sterimol/B3: 5.85919
Sterimol/B4: 6.02044	Sterimol/L: 21.1505

Surface and Volume Properties
Accessible surface: 683.884	Positive charged surface: 510.93	Negative charged surface: 172.953	Volume: 445.75
Hydrophobic surface: 532.07	Hydrophilic surface: 151.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.