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ASINEX-ZINC04141936

MMsINC code: MMs00310341

Type: Ionized
Formula: C₂₁H₂₆NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)C2CC(C)=C(CC2C(=O)[O-])C)cc1)CCCC

InChI:

InChI=1/C21H27NO5/c1-4-5-10-27-21(26)15-6-8-16(9-7-15)22-19(23)17-11-13(2)14(3)12-18(17)20(24)25/h6-9,17-18H,4-5,10-12H2,1-3H3,(H,22,23)(H,24,25)/p-1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8244 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.441 g/mol	logS: -3.86145	SlogP: 2.6945	Reactive groups: 0

Topological Properties
Globularity: 0.0150054	Sterimol/B1: 2.66167	Sterimol/B2: 3.20564	Sterimol/B3: 3.92611
Sterimol/B4: 6.28491	Sterimol/L: 22.0139

Surface and Volume Properties
Accessible surface: 673.318	Positive charged surface: 436.921	Negative charged surface: 236.397	Volume: 365.25
Hydrophobic surface: 515.141	Hydrophilic surface: 158.177

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

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:

MMs00310340
ASINEX-ZINC04141936