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COMGENEX-ZINC06710260

MMsINC code: MMs01190867

Type: Ionized
Formula: C₂₆H₂₄NO₄-

SMILES:

O(C)c1ccc(cc1)C(CC(=O)[O-])c1c2c(n(c1)Cc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C26H25NO4/c1-30-20-11-7-18(8-12-20)16-27-17-24(22-5-3-4-6-25(22)27)23(15-26(28)29)19-9-13-21(31-2)14-10-19/h3-14,17,23H,15-16H2,1-2H3,(H,28,29)/p-1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.924 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.481 g/mol	logS: -5.25315	SlogP: 4.2451	Reactive groups: 0

Topological Properties
Globularity: 0.162033	Sterimol/B1: 3.13595	Sterimol/B2: 4.89985	Sterimol/B3: 5.36706
Sterimol/B4: 9.41531	Sterimol/L: 17.9954

Surface and Volume Properties
Accessible surface: 711.344	Positive charged surface: 450.28	Negative charged surface: 258.855	Volume: 413.375
Hydrophobic surface: 597.189	Hydrophilic surface: 114.155

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

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:

MMs01190866
COMGENEX-ZINC06710260