MMsINC Database Search


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MMsINC code: MMs03099858

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O=C([O-])c1cc(ccc1)C[NH2+]Cc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c18-15(19)13-5-1-3-11(7-13)9-17-10-12-4-2-6-14(8-12)16(20)21/h1-8,17H,9-10H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2262 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.32859	SlogP: -0.79	Reactive groups: 0

Topological Properties
Globularity: 0.103614	Sterimol/B1: 2.73837	Sterimol/B2: 2.80663	Sterimol/B3: 4.43735
Sterimol/B4: 6.53045	Sterimol/L: 15.8509

Surface and Volume Properties
Accessible surface: 522.283	Positive charged surface: 261.802	Negative charged surface: 260.481	Volume: 267.625
Hydrophobic surface: 315.675	Hydrophilic surface: 206.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03099857
PUBCHEM-ZINC04203911