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NCID-ZINC05839318

MMsINC code: MMs02505278

Type: Neutral
Formula: C₃₀H₅₀O

SMILES:

OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCC(C(C)C)=C)C)C)C1C)C

InChI:

InChI=1/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22-,23+,24+,27-,28-,29+,30-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.065 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.729 g/mol	logS: -10.5335	SlogP: 8.335	Reactive groups: 0

Topological Properties
Globularity: 0.0944354	Sterimol/B1: 2.46281	Sterimol/B2: 5.38449	Sterimol/B3: 5.49583
Sterimol/B4: 5.79911	Sterimol/L: 18.4915

Surface and Volume Properties
Accessible surface: 691.393	Positive charged surface: 494.92	Negative charged surface: 196.474	Volume: 474.625
Hydrophobic surface: 506.845	Hydrophilic surface: 184.548

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.