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COMGENEX-ZINC06687899

MMsINC code: MMs01182484

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C20H20N2O4/c1-13-7-9-15(10-8-13)16-12-18(26-22-16)19(23)21-17(20(24)25)11-14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3,(H,21,23)(H,24,25)/p-1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8163 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.68025	SlogP: 0.96539	Reactive groups: 0

Topological Properties
Globularity: 0.123202	Sterimol/B1: 2.77406	Sterimol/B2: 5.18933	Sterimol/B3: 5.34144
Sterimol/B4: 5.53599	Sterimol/L: 16.4701

Surface and Volume Properties
Accessible surface: 597.184	Positive charged surface: 322.229	Negative charged surface: 274.955	Volume: 334.25
Hydrophobic surface: 435.12	Hydrophilic surface: 162.064

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

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:

MMs01182483
COMGENEX-ZINC06687899