MMsINC Database Search


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MMsINC code: MMs02211235

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(N)(C(=O)[O-])C

InChI:

InChI=1/C16H17NO3/c1-16(17,15(18)19)13-8-5-9-14(10-13)20-11-12-6-3-2-4-7-12/h2-10H,11,17H2,1H3,(H,18,19)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7379 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.45158	SlogP: 1.7673	Reactive groups: 0

Topological Properties
Globularity: 0.0537079	Sterimol/B1: 3.37448	Sterimol/B2: 3.94451	Sterimol/B3: 4.63919
Sterimol/B4: 5.36221	Sterimol/L: 15.5927

Surface and Volume Properties
Accessible surface: 514.431	Positive charged surface: 279.333	Negative charged surface: 235.098	Volume: 266.625
Hydrophobic surface: 377.876	Hydrophilic surface: 136.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02211234
NANOSIN-ZINC04747389