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CHEMDIV-ZINC06727623

MMsINC code: MMs01002587

Type: Ionized
Formula: C₂₁H₂₁N₂O₄-

SMILES:

O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(cc(c1)C)C

InChI:

InChI=1/C21H22N2O4/c1-13-7-14(2)9-16(8-13)27-12-20(24)23-19(21(25)26)10-15-11-22-18-6-4-3-5-17(15)18/h3-9,11,19,22H,10,12H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4128 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -4.93123	SlogP: 1.64091	Reactive groups: 0

Topological Properties
Globularity: 0.155685	Sterimol/B1: 3.19665	Sterimol/B2: 3.61196	Sterimol/B3: 5.82811
Sterimol/B4: 7.97152	Sterimol/L: 15.2217

Surface and Volume Properties
Accessible surface: 635.833	Positive charged surface: 375.854	Negative charged surface: 256.891	Volume: 355.125
Hydrophobic surface: 469.819	Hydrophilic surface: 166.014

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:

MMs01002586
CHEMDIV-ZINC06727623