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IBS-ZINC02094205

MMsINC code: MMs01783071

Type: Ionized
Formula: C₂₄H₃₉O₄-

SMILES:

OC1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)CCC1CC(O)CCC12C

InChI:

InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,21-,23+,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.862 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.572 g/mol	logS: -5.8974	SlogP: 3.1432	Reactive groups: 0

Topological Properties
Globularity: 0.106465	Sterimol/B1: 2.24178	Sterimol/B2: 3.35026	Sterimol/B3: 5.53391
Sterimol/B4: 5.92339	Sterimol/L: 19.1492

Surface and Volume Properties
Accessible surface: 623.254	Positive charged surface: 439.47	Negative charged surface: 183.785	Volume: 405.75
Hydrophobic surface: 407.593	Hydrophilic surface: 215.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 10

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:

MMs01783070
IBS-ZINC02094205