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PUBCHEM-ZINC02774342

MMsINC code: MMs02922056

Type: Ionized
Formula: C₂₄H₁₇N₂O₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(/C(=O)Nc1ccccc1C(=O)[O-])\C#N

InChI:

InChI=1/C24H18N2O4/c25-15-19(23(27)26-22-9-5-4-8-21(22)24(28)29)14-17-10-12-20(13-11-17)30-16-18-6-2-1-3-7-18/h1-14H,16H2,(H,26,27)(H,28,29)/p-1/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6502 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.41 g/mol	logS: -6.29578	SlogP: 3.44118	Reactive groups: 0

Topological Properties
Globularity: 0.101642	Sterimol/B1: 4.40572	Sterimol/B2: 4.787	Sterimol/B3: 5.19027
Sterimol/B4: 7.26557	Sterimol/L: 17.2799

Surface and Volume Properties
Accessible surface: 682.303	Positive charged surface: 343.742	Negative charged surface: 338.561	Volume: 380.75
Hydrophobic surface: 508.365	Hydrophilic surface: 173.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02922055
PUBCHEM-ZINC02774342