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COMGENEX-ZINC06710180

MMsINC code: MMs01190826

Type: Ionized
Formula: C₂₆H₂₄NO₄-

SMILES:

O(C)c1cc(ccc1OC)C(CC(=O)[O-])c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C26H25NO4/c1-30-24-13-12-19(14-25(24)31-2)21(15-26(28)29)22-17-27(16-18-8-4-3-5-9-18)23-11-7-6-10-20(22)23/h3-14,17,21H,15-16H2,1-2H3,(H,28,29)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.223 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: 0.303059	Sterimol/B1: 2.47275	Sterimol/B2: 4.29024	Sterimol/B3: 6.34593
Sterimol/B4: 9.42307	Sterimol/L: 14.9123

Surface and Volume Properties
Accessible surface: 696.682	Positive charged surface: 442.627	Negative charged surface: 251.342	Volume: 412.875
Hydrophobic surface: 584.823	Hydrophilic surface: 111.859

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:

MMs01190825
COMGENEX-ZINC06710180