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NCID-ZINC01605274

MMsINC code: MMs02257526

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

Oc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)NCC(O)=O

InChI:

InChI=1/C18H18N2O5/c21-15-9-5-4-8-13(15)17(24)20-14(18(25)19-11-16(22)23)10-12-6-2-1-3-7-12/h1-9,14,21H,10-11H2,(H,19,25)(H,20,24)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0219 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.16684	SlogP: 0.93407	Reactive groups: 0

Topological Properties
Globularity: 0.0583204	Sterimol/B1: 2.54001	Sterimol/B2: 3.1099	Sterimol/B3: 3.74388
Sterimol/B4: 9.30536	Sterimol/L: 16.5513

Surface and Volume Properties
Accessible surface: 571.894	Positive charged surface: 334.133	Negative charged surface: 237.761	Volume: 313.25
Hydrophobic surface: 380.627	Hydrophilic surface: 191.267

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02257527
NCID-ZINC01605274