MMsINC Database Search


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MMsINC code: MMs00412701

Type: Neutral
Formula: C₁₉H₁₁NO₅

SMILES:

o1cccc1C(=O)Nc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1

InChI:

InChI=1/C19H11NO5/c21-13-8-7-12(20-19(24)14-6-3-9-25-14)15-16(13)18(23)11-5-2-1-4-10(11)17(15)22/h1-9,21H,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9459 kcal/mol

Physical Properties
Molecular Weight: 333.299 g/mol	logS: -5.24461	SlogP: 3.0129	Reactive groups: 0

Topological Properties
Globularity: 0.0125255	Sterimol/B1: 2.54981	Sterimol/B2: 2.56617	Sterimol/B3: 2.60679
Sterimol/B4: 9.11957	Sterimol/L: 15.8501

Surface and Volume Properties
Accessible surface: 532.989	Positive charged surface: 283.075	Negative charged surface: 249.914	Volume: 289
Hydrophobic surface: 391.129	Hydrophilic surface: 141.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.