MMsINC Database Search


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MMsINC code: MMs03213115

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(c1ccccc1NC(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C16H15NO3/c1-11(16(19)20)17-14-10-6-5-9-13(14)15(18)12-7-3-2-4-8-12/h2-11,17H,1H3,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3136 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.83765	SlogP: 1.4679	Reactive groups: 0

Topological Properties
Globularity: 0.185015	Sterimol/B1: 3.27474	Sterimol/B2: 3.64293	Sterimol/B3: 4.92306
Sterimol/B4: 8.08834	Sterimol/L: 11.9247

Surface and Volume Properties
Accessible surface: 481.322	Positive charged surface: 252.655	Negative charged surface: 228.667	Volume: 261.125
Hydrophobic surface: 361.699	Hydrophilic surface: 119.623

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

search links for this molecule:

Parent related molecule:

MMs03213114
PUBCHEM-ZINC05141477