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CHEMBRIDGE-ZINC01050139

MMsINC code: MMs00652940

Type: Ionized
Formula: C₂₂H₂₀NO₄-

SMILES:

O=C(c1cc(ccc1NC(=O)C1CC=CCC1C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C22H21NO4/c1-14-11-12-19(18(13-14)20(24)15-7-3-2-4-8-15)23-21(25)16-9-5-6-10-17(16)22(26)27/h2-8,11-13,16-17H,9-10H2,1H3,(H,23,25)(H,26,27)/p-1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2267 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.405 g/mol	logS: -4.32145	SlogP: 2.49682	Reactive groups: 0

Topological Properties
Globularity: 0.166456	Sterimol/B1: 3.15658	Sterimol/B2: 4.58714	Sterimol/B3: 4.84141
Sterimol/B4: 8.02699	Sterimol/L: 15.358

Surface and Volume Properties
Accessible surface: 599.128	Positive charged surface: 335.556	Negative charged surface: 263.572	Volume: 349.875
Hydrophobic surface: 460.55	Hydrophilic surface: 138.578

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:

MMs00652939
CHEMBRIDGE-ZINC01050139