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PUBCHEM-ZINC06036325

MMsINC code: MMs03506149

Type: Neutral
Formula: C₂₈H₄₆O₃

SMILES:

OC1CC(O)C\C(=C/C=C\2/CC3CCC(C(CCCC(O)(C)C)C)C3(CCC/2)C)\C1=C

InChI:

InChI=1/C28H46O3/c1-19(8-6-14-27(3,4)31)25-13-12-23-16-21(9-7-15-28(23,25)5)10-11-22-17-24(29)18-26(30)20(22)2/h10-11,19,23-26,29-31H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11+/t19-,23+,24-,25-,26+,28+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.335 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.673 g/mol	logS: -8.41647	SlogP: 6.0948	Reactive groups: 0

Topological Properties
Globularity: 0.06066	Sterimol/B1: 2.95821	Sterimol/B2: 4.0019	Sterimol/B3: 5.12082
Sterimol/B4: 7.17371	Sterimol/L: 21.3802

Surface and Volume Properties
Accessible surface: 750.046	Positive charged surface: 532.607	Negative charged surface: 217.439	Volume: 467.625
Hydrophobic surface: 521.992	Hydrophilic surface: 228.054

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