MMsINC Database Search


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MMsINC code: MMs02206771

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H13NO6/c20-15(25-12-7-5-11(6-8-12)18(23)24)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1538 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -3.92655	SlogP: 1.9765	Reactive groups: 0

Topological Properties
Globularity: 0.0166841	Sterimol/B1: 2.50006	Sterimol/B2: 3.45327	Sterimol/B3: 3.57352
Sterimol/B4: 4.54066	Sterimol/L: 19.8747

Surface and Volume Properties
Accessible surface: 579.264	Positive charged surface: 309.854	Negative charged surface: 269.41	Volume: 296.375
Hydrophobic surface: 372.93	Hydrophilic surface: 206.334

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

MMs02206772
NANOSIN-ZINC04422758