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CHEMDIV-ZINC00956374

MMsINC code: MMs00860330

Type: Ionized
Formula: C₂₁H₂₁N₂O₄-

SMILES:

O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cccc(C)c1C

InChI:

InChI=1/C21H22N2O4/c1-13-6-5-9-19(14(13)2)27-12-20(24)23-18(21(25)26)10-15-11-22-17-8-4-3-7-16(15)17/h3-9,11,18,22H,10,12H2,1-2H3,(H,23,24)(H,25,26)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.161 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -4.61778	SlogP: 1.64091	Reactive groups: 0

Topological Properties
Globularity: 0.0671994	Sterimol/B1: 3.08859	Sterimol/B2: 3.76039	Sterimol/B3: 4.52163
Sterimol/B4: 8.2227	Sterimol/L: 16.6137

Surface and Volume Properties
Accessible surface: 643.955	Positive charged surface: 374.142	Negative charged surface: 266.812	Volume: 353.5
Hydrophobic surface: 487.91	Hydrophilic surface: 156.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00860329
CHEMDIV-ZINC00956374