MMsINC Database Search


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MMsINC code: MMs02823652

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(N(CC(=O)[O-])c1ccccc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4508 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.56664	SlogP: 1.01217	Reactive groups: 0

Topological Properties
Globularity: 0.0958031	Sterimol/B1: 3.53313	Sterimol/B2: 4.03731	Sterimol/B3: 4.0482
Sterimol/B4: 6.06174	Sterimol/L: 14.6267

Surface and Volume Properties
Accessible surface: 499.896	Positive charged surface: 258.03	Negative charged surface: 241.866	Volume: 262.125
Hydrophobic surface: 400.908	Hydrophilic surface: 98.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02823651
PUBCHEM-ZINC01845213