MMsINC Database Search


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MMsINC code: MMs03145883

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(Nc1ccc(cc1C(=O)[O-])C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H17NO3/c1-10-4-7-15(14(8-10)17(20)21)18-16(19)13-6-5-11(2)12(3)9-13/h4-9H,1-3H3,(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)=48.6472 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -5.00648	SlogP: 2.22766	Reactive groups: 0

Topological Properties
Globularity: 0.0165062	Sterimol/B1: 2.65926	Sterimol/B2: 2.93834	Sterimol/B3: 3.78265
Sterimol/B4: 5.62145	Sterimol/L: 16.2466

Surface and Volume Properties
Accessible surface: 525.523	Positive charged surface: 283.939	Negative charged surface: 241.584	Volume: 277
Hydrophobic surface: 420.142	Hydrophilic surface: 105.381

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:

MMs03145882
PUBCHEM-ZINC04649224