MMsINC Database Search


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MMsINC code: MMs02230378

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

O(C)C=1C(=O)C(=O)c2c(nccc2)C=1OC

InChI:

InChI=1/C11H9NO4/c1-15-10-7-6(4-3-5-12-7)8(13)9(14)11(10)16-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6928 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.71696	SlogP: 0.8084	Reactive groups: 1

Topological Properties
Globularity: 0.0670582	Sterimol/B1: 2.46196	Sterimol/B2: 2.46679	Sterimol/B3: 3.69666
Sterimol/B4: 7.8701	Sterimol/L: 12.2614

Surface and Volume Properties
Accessible surface: 402.479	Positive charged surface: 291.361	Negative charged surface: 111.118	Volume: 193.375
Hydrophobic surface: 298.779	Hydrophilic surface: 103.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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.