MMsINC Database Search


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MMsINC code: MMs03264734

Type: Neutral
Formula: C₁₉H₁₁NO₅

SMILES:

Oc1cc2c(nc1C1C(=O)c3c(ccc(c3)C(O)=O)C1=O)cccc2

InChI:

InChI=1/C19H11NO5/c21-14-8-9-3-1-2-4-13(9)20-16(14)15-17(22)11-6-5-10(19(24)25)7-12(11)18(15)23/h1-8,15,21H,(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9411 kcal/mol

Physical Properties
Molecular Weight: 333.299 g/mol	logS: -4.19638	SlogP: 2.8014	Reactive groups: 0

Topological Properties
Globularity: 0.0850402	Sterimol/B1: 3.2563	Sterimol/B2: 4.17741	Sterimol/B3: 4.19888
Sterimol/B4: 7.2084	Sterimol/L: 15.8271

Surface and Volume Properties
Accessible surface: 546.238	Positive charged surface: 274.489	Negative charged surface: 266.213	Volume: 288.5
Hydrophobic surface: 320.565	Hydrophilic surface: 225.673

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03264738 PUBCHEM-ZINC05422337	MMs03264736 PUBCHEM-ZINC05422337	MMs03264737 PUBCHEM-ZINC05422337
MMs03264735 PUBCHEM-ZINC05422337	MMs03264739 PUBCHEM-ZINC05422337