MMsINC Database Search


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MMsINC code: MMs02005584

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(Nc1ccc(cc1)CC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8078 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.57386	SlogP: 1.86477	Reactive groups: 0

Topological Properties
Globularity: 0.0232152	Sterimol/B1: 2.26524	Sterimol/B2: 3.74569	Sterimol/B3: 3.76482
Sterimol/B4: 5.09427	Sterimol/L: 16.6846

Surface and Volume Properties
Accessible surface: 497.118	Positive charged surface: 269.109	Negative charged surface: 228.009	Volume: 258.75
Hydrophobic surface: 375.391	Hydrophilic surface: 121.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02005583
IFLAB-ZINC03865064