MMsINC Database Search


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MMsINC code: MMs00790330

Type: Ionized
Formula: C₁₉H₁₄NO₄-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C19H15NO4/c21-14-8-9-17(16(11-14)19(23)24)20-18(22)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9,11,21H,10H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3276 kcal/mol

Physical Properties
Molecular Weight: 320.324 g/mol	logS: -5.16212	SlogP: 2.09007	Reactive groups: 0

Topological Properties
Globularity: 0.126617	Sterimol/B1: 2.42828	Sterimol/B2: 2.79433	Sterimol/B3: 5.06624
Sterimol/B4: 7.29481	Sterimol/L: 15.0779

Surface and Volume Properties
Accessible surface: 534.144	Positive charged surface: 264.604	Negative charged surface: 260.517	Volume: 297.25
Hydrophobic surface: 386.879	Hydrophilic surface: 147.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00790329
CHEMBRIDGE-ZINC04813921