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NCID-ZINC05029299

MMsINC code: MMs02430034

Type: Ionized
Formula: C₂₆H₄₀O₄-2

SMILES:

O=C([O-])C1=CC2C(CCC3(C2CCC3C(CCCC(C)C)C)C)C1(CCC(=O)[O-])C

InChI:

InChI=1/C26H42O4/c1-16(2)7-6-8-17(3)19-9-10-20-18-15-22(24(29)30)26(5,14-12-23(27)28)21(18)11-13-25(19,20)4/h15-21H,6-14H2,1-5H3,(H,27,28)(H,29,30)/p-2/t17-,18-,19-,20+,21-,25-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.376 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.602 g/mol	logS: -9.87279	SlogP: 3.7338	Reactive groups: 0

Topological Properties
Globularity: 0.07491	Sterimol/B1: 3.27786	Sterimol/B2: 4.56276	Sterimol/B3: 5.46763
Sterimol/B4: 5.97551	Sterimol/L: 19.9192

Surface and Volume Properties
Accessible surface: 706.64	Positive charged surface: 469.521	Negative charged surface: 237.119	Volume: 443.625
Hydrophobic surface: 453.09	Hydrophilic surface: 253.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 7

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02430033
NCID-ZINC05029299