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NCID-ZINC04403044

MMsINC code: MMs02384541

Type: Ionized
Formula: C₂₇H₄₃O₄-

SMILES:

OC1CCC2(C(CCC3C2C(=O)CC2(C)C3(CCC2C(CCC(=O)[O-])C)C)C1(C)C)C

InChI:

InChI=1/C27H44O4/c1-16(7-10-22(30)31)17-11-14-26(5)18-8-9-20-24(2,3)21(29)12-13-25(20,4)23(18)19(28)15-27(17,26)6/h16-18,20-21,23,29H,7-15H2,1-6H3,(H,30,31)/p-1/t16-,17-,18-,20+,21+,23-,25+,26+,27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.806 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 431.637 g/mol	logS: -7.0238	SlogP: 4.3776	Reactive groups: 0

Topological Properties
Globularity: 0.0766476	Sterimol/B1: 2.63499	Sterimol/B2: 3.66644	Sterimol/B3: 3.96176
Sterimol/B4: 6.54743	Sterimol/L: 19.9551

Surface and Volume Properties
Accessible surface: 659.489	Positive charged surface: 443.142	Negative charged surface: 216.347	Volume: 450.625
Hydrophobic surface: 424.341	Hydrophilic surface: 235.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 9

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:

MMs02384540
NCID-ZINC04403044