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COMGENEX-ZINC06710257

MMsINC code: MMs01190864

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4156 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: 0.196507	Sterimol/B1: 3.29536	Sterimol/B2: 5.34788	Sterimol/B3: 5.50566
Sterimol/B4: 9.52443	Sterimol/L: 15.7092

Surface and Volume Properties
Accessible surface: 709.42	Positive charged surface: 449.521	Negative charged surface: 257.757	Volume: 411.5
Hydrophobic surface: 588.715	Hydrophilic surface: 120.705

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:

MMs01190863
COMGENEX-ZINC06710257