MMsINC Database Search


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MMsINC code: MMs02951587

Type: Ionized
Formula: C₁₉H₁₄NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)Cc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C19H15NO3/c21-18(20-16-9-4-8-15(11-16)19(22)23)12-14-7-3-6-13-5-1-2-10-17(13)14/h1-11H,12H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5767 kcal/mol

Physical Properties
Molecular Weight: 304.325 g/mol	logS: -5.52407	SlogP: 2.38447	Reactive groups: 0

Topological Properties
Globularity: 0.121237	Sterimol/B1: 2.49174	Sterimol/B2: 3.83014	Sterimol/B3: 4.07677
Sterimol/B4: 6.96207	Sterimol/L: 15.1144

Surface and Volume Properties
Accessible surface: 540.485	Positive charged surface: 260.279	Negative charged surface: 272.007	Volume: 293
Hydrophobic surface: 417.328	Hydrophilic surface: 123.157

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

MMs02951586
PUBCHEM-ZINC02878950