MMsINC Database Search


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MMsINC code: MMs01379220

Type: Ionized
Formula: C₁₇H₁₂NO₅-

SMILES:

O(C)c1ccc(cc1C(=O)[O-])CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H13NO5/c1-23-14-7-6-10(8-13(14)17(21)22)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1967 kcal/mol

Physical Properties
Molecular Weight: 310.285 g/mol	logS: -3.98286	SlogP: 1.1213	Reactive groups: 0

Topological Properties
Globularity: 0.173624	Sterimol/B1: 2.4485	Sterimol/B2: 2.63241	Sterimol/B3: 5.71616
Sterimol/B4: 6.61172	Sterimol/L: 14.1446

Surface and Volume Properties
Accessible surface: 515.536	Positive charged surface: 286.498	Negative charged surface: 229.037	Volume: 276.375
Hydrophobic surface: 348.515	Hydrophilic surface: 167.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01379219
ENAMINE-ZINC03334976