MMsINC Database Search


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MMsINC code: MMs00731980

Type: Ionized
Formula: C₁₉H₁₅N₂O₇-

SMILES:

Oc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(CCOC)C3=O)cc1C(=O)[O-]

InChI:

InChI=1/C19H16N2O7/c1-28-7-6-21-17(24)12-4-2-10(8-13(12)18(21)25)16(23)20-11-3-5-15(22)14(9-11)19(26)27/h2-5,8-9,22H,6-7H2,1H3,(H,20,23)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7802 kcal/mol

Physical Properties
Molecular Weight: 383.336 g/mol	logS: -3.91526	SlogP: 0.2504	Reactive groups: 0

Topological Properties
Globularity: 0.0560586	Sterimol/B1: 2.52658	Sterimol/B2: 3.57686	Sterimol/B3: 5.4206
Sterimol/B4: 6.32968	Sterimol/L: 19.5442

Surface and Volume Properties
Accessible surface: 626.704	Positive charged surface: 359.876	Negative charged surface: 266.828	Volume: 331.25
Hydrophobic surface: 390.577	Hydrophilic surface: 236.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00731979
CHEMBRIDGE-ZINC02876285