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SIAL-ZINC04544043

MMsINC code: MMs03921697

Type: Neutral
Formula: C₂₈H₄₆O

SMILES:

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

InChI:

InChI=1/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,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)=145.258 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.675 g/mol	logS: -10.3343	SlogP: 7.7209	Reactive groups: 0

Topological Properties
Globularity: 0.0511045	Sterimol/B1: 2.26976	Sterimol/B2: 4.08791	Sterimol/B3: 4.20954
Sterimol/B4: 8.40153	Sterimol/L: 19.4734

Surface and Volume Properties
Accessible surface: 708.854	Positive charged surface: 532.599	Negative charged surface: 176.255	Volume: 452.625
Hydrophobic surface: 559.562	Hydrophilic surface: 149.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.