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PEPTECH-ZINC02386097

MMsINC code: MMs02616444

Type: Ionized
Formula: C₂₂H₂₄NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCCCCCCC(=O)[O-]

InChI:

InChI=1/C22H25NO4/c24-21(25)13-3-1-2-8-14-23-22(26)27-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20H,1-3,8,13-15H2,(H,23,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7303 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -5.35138	SlogP: 3.2255	Reactive groups: 0

Topological Properties
Globularity: 0.0174805	Sterimol/B1: 3.15687	Sterimol/B2: 3.31368	Sterimol/B3: 3.50523
Sterimol/B4: 7.72968	Sterimol/L: 22.6426

Surface and Volume Properties
Accessible surface: 688.944	Positive charged surface: 419.786	Negative charged surface: 258.779	Volume: 364
Hydrophobic surface: 532.867	Hydrophilic surface: 156.077

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

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:

MMs02616443
PEPTECH-ZINC02386097