MMsINC Database Search


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MMsINC code: MMs00445995

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

OC=1c2c(NC(=O)C=1C(=O)C)cccc2

InChI:

InChI=1/C11H9NO3/c1-6(13)9-10(14)7-4-2-3-5-8(7)12-11(9)15/h2-5H,1H3,(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2852 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.23757	SlogP: 1.4968	Reactive groups: 1

Topological Properties
Globularity: 0.00904819	Sterimol/B1: 2.32056	Sterimol/B2: 2.42193	Sterimol/B3: 3.64997
Sterimol/B4: 4.51776	Sterimol/L: 12.3965

Surface and Volume Properties
Accessible surface: 369.118	Positive charged surface: 218.691	Negative charged surface: 150.427	Volume: 180.5
Hydrophobic surface: 252.387	Hydrophilic surface: 116.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.