MMsINC Database Search


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MMsINC code: MMs02204394

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NCCC(O)=O)cc1

InChI:

InChI=1/C17H13NO5/c19-12-6-5-11(18-8-7-13(20)21)14-15(12)17(23)10-4-2-1-3-9(10)16(14)22/h1-6,18-19H,7-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3537 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.19727	SlogP: 2.0542	Reactive groups: 0

Topological Properties
Globularity: 0.00859398	Sterimol/B1: 2.39155	Sterimol/B2: 2.48489	Sterimol/B3: 2.50211
Sterimol/B4: 8.41577	Sterimol/L: 16.3027

Surface and Volume Properties
Accessible surface: 518.226	Positive charged surface: 308.966	Negative charged surface: 209.261	Volume: 275
Hydrophobic surface: 314.65	Hydrophilic surface: 203.576

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02204395
NANOSIN-ZINC04255006