MMsINC Database Search


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MMsINC code: MMs02352969

Type: Ionized
Formula: C₁₅H₁₄NO₄-

SMILES:

O(C)c1cc(C(=O)[O-])c(Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C15H15NO4/c1-19-11-5-3-10(4-6-11)16-14-8-7-12(20-2)9-13(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9388 kcal/mol

Physical Properties
Molecular Weight: 272.28 g/mol	logS: -3.33581	SlogP: 1.8109	Reactive groups: 0

Topological Properties
Globularity: 0.0214924	Sterimol/B1: 2.56343	Sterimol/B2: 2.66492	Sterimol/B3: 2.95067
Sterimol/B4: 7.14132	Sterimol/L: 16.3119

Surface and Volume Properties
Accessible surface: 501.942	Positive charged surface: 322.8	Negative charged surface: 179.142	Volume: 257.375
Hydrophobic surface: 402.579	Hydrophilic surface: 99.363

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

MMs02352968
NCID-ZINC01729836