MMsINC Database Search


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MMsINC code: MMs01182767

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

o1c2c(nc1-c1cccc(C)c1OCC(=O)[O-])cc(cc2)C

InChI:

InChI=1/C17H15NO4/c1-10-6-7-14-13(8-10)18-17(22-14)12-5-3-4-11(2)16(12)21-9-15(19)20/h3-8H,9H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5756 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -5.64161	SlogP: 2.24034	Reactive groups: 0

Topological Properties
Globularity: 0.0301008	Sterimol/B1: 2.85982	Sterimol/B2: 2.99101	Sterimol/B3: 5.00188
Sterimol/B4: 6.21808	Sterimol/L: 15.209

Surface and Volume Properties
Accessible surface: 522.147	Positive charged surface: 290.831	Negative charged surface: 231.316	Volume: 276.625
Hydrophobic surface: 401.894	Hydrophilic surface: 120.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01182766
COMGENEX-ZINC06688045