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PEPTECH-ZINC02576697

MMsINC code: MMs02616841

Type: Ionized
Formula: C₂₂H₁₈NO₅-

SMILES:

o1cccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]

InChI:

InChI=1/C22H19NO5/c24-21(25)12-19(20-10-5-11-27-20)23-22(26)28-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19H,12-13H2,(H,23,26)(H,24,25)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8888 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.388 g/mol	logS: -5.75032	SlogP: 3.0949	Reactive groups: 0

Topological Properties
Globularity: 0.0415547	Sterimol/B1: 3.33197	Sterimol/B2: 3.42245	Sterimol/B3: 3.66293
Sterimol/B4: 8.25891	Sterimol/L: 15.7344

Surface and Volume Properties
Accessible surface: 638.614	Positive charged surface: 328.386	Negative charged surface: 300.433	Volume: 351.625
Hydrophobic surface: 510.001	Hydrophilic surface: 128.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02616840
PEPTECH-ZINC02576697