MMsINC Database Search


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MMsINC code: MMs01044860

Type: Neutral
Formula: C₁₇H₁₁NO₆

SMILES:

O1c2c(cccc2)C(O)=C(NC(=O)c2cc3OCOc3cc2)C1=O

InChI:

InChI=1/C17H11NO6/c19-15-10-3-1-2-4-11(10)24-17(21)14(15)18-16(20)9-5-6-12-13(7-9)23-8-22-12/h1-7,19H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.868 kcal/mol

Physical Properties
Molecular Weight: 325.276 g/mol	logS: -4.4062	SlogP: 1.9909	Reactive groups: 0

Topological Properties
Globularity: 0.0346875	Sterimol/B1: 2.4926	Sterimol/B2: 2.83945	Sterimol/B3: 3.88482
Sterimol/B4: 4.97021	Sterimol/L: 18.0686

Surface and Volume Properties
Accessible surface: 522.906	Positive charged surface: 299.123	Negative charged surface: 223.783	Volume: 275.75
Hydrophobic surface: 346.132	Hydrophilic surface: 176.774

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: no related molecules available.