MMsINC Database Search


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MMsINC code: MMs00447270

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1C2N(c3c(cccc3)C1=O)C(=O)c1c2ccc(OC)c1OC

InChI:

InChI=1/C17H13NO5/c1-21-12-8-7-10-13(14(12)22-2)15(19)18-11-6-4-3-5-9(11)17(20)23-16(10)18/h3-8,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0622 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.88334	SlogP: 2.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0214331	Sterimol/B1: 2.17781	Sterimol/B2: 3.65419	Sterimol/B3: 4.25922
Sterimol/B4: 6.21624	Sterimol/L: 16.0096

Surface and Volume Properties
Accessible surface: 521.965	Positive charged surface: 341.804	Negative charged surface: 180.161	Volume: 274
Hydrophobic surface: 419.649	Hydrophilic surface: 102.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.