MMsINC Database Search


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MMsINC code: MMs01379219

Type: Neutral
Formula: C₁₇H₁₃NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3525 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.72241	SlogP: 2.456	Reactive groups: 0

Topological Properties
Globularity: 0.12987	Sterimol/B1: 2.19323	Sterimol/B2: 2.4236	Sterimol/B3: 5.65811
Sterimol/B4: 7.18208	Sterimol/L: 14.6821

Surface and Volume Properties
Accessible surface: 526.821	Positive charged surface: 323.634	Negative charged surface: 203.188	Volume: 276.5
Hydrophobic surface: 356.12	Hydrophilic surface: 170.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01379220
ENAMINE-ZINC03334976