MMsINC Database Search


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MMsINC code: MMs02713547

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(Nc1cccc(C(=O)[O-])c1C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H17NO3/c1-10-7-8-13(9-11(10)2)16(19)18-15-6-4-5-14(12(15)3)17(20)21/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)=68.3861 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.69303	SlogP: 2.22766	Reactive groups: 0

Topological Properties
Globularity: 0.0372704	Sterimol/B1: 2.66962	Sterimol/B2: 2.95418	Sterimol/B3: 3.58424
Sterimol/B4: 5.82005	Sterimol/L: 16.1352

Surface and Volume Properties
Accessible surface: 527.736	Positive charged surface: 272.455	Negative charged surface: 255.281	Volume: 278.875
Hydrophobic surface: 415.708	Hydrophilic surface: 112.028

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

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Parent related molecule:

MMs02713546
PUBCHEM-ZINC00614216