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MICROSOURCE-ZINC03978359

MMsINC code: MMs02189015

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)=104.653 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: 0.119514	Sterimol/B1: 3.52739	Sterimol/B2: 3.82769	Sterimol/B3: 4.30321
Sterimol/B4: 6.99084	Sterimol/L: 16.3139

Surface and Volume Properties
Accessible surface: 616.112	Positive charged surface: 435.13	Negative charged surface: 180.982	Volume: 406.25
Hydrophobic surface: 418.063	Hydrophilic surface: 198.049

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:

MMs02189014
MICROSOURCE-ZINC03978359