MMsINC Database Search


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MMsINC code: MMs01347808

Type: Ionized
Formula: C₁₉H₁₄NO₆-

SMILES:

O(C(=O)C)c1ccc(cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(=O)[O-]

InChI:

InChI=1/C19H15NO6/c1-11(21)26-13-8-6-12(7-9-13)10-16(19(24)25)20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9,16H,10H2,1H3,(H,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6105 kcal/mol

Physical Properties
Molecular Weight: 352.322 g/mol	logS: -4.37391	SlogP: 0.56907	Reactive groups: 0

Topological Properties
Globularity: 0.142358	Sterimol/B1: 3.91539	Sterimol/B2: 4.1966	Sterimol/B3: 4.24277
Sterimol/B4: 7.87245	Sterimol/L: 14.3233

Surface and Volume Properties
Accessible surface: 575.65	Positive charged surface: 283.776	Negative charged surface: 291.874	Volume: 314.5
Hydrophobic surface: 396.49	Hydrophilic surface: 179.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01347807
ENAMINE-ZINC03280886