MMsINC Database Search


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MMsINC code: MMs02848271

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(NC(C(=O)[O-])c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H15NO3/c18-14(11-12-7-3-1-4-8-12)17-15(16(19)20)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,17,18)(H,19,20)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3307 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.61667	SlogP: 0.93197	Reactive groups: 0

Topological Properties
Globularity: 0.0867618	Sterimol/B1: 3.30104	Sterimol/B2: 3.76454	Sterimol/B3: 4.14608
Sterimol/B4: 5.24057	Sterimol/L: 15.2579

Surface and Volume Properties
Accessible surface: 514.092	Positive charged surface: 266.379	Negative charged surface: 247.713	Volume: 263.75
Hydrophobic surface: 403.871	Hydrophilic surface: 110.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02848270
PUBCHEM-ZINC02009401