MMsINC Database Search


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MMsINC code: MMs02992483

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O(C)c1ccc(cc1)C1=CC(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6621 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.63295	SlogP: 0.735	Reactive groups: 1

Topological Properties
Globularity: 0.0570582	Sterimol/B1: 2.91085	Sterimol/B2: 3.20094	Sterimol/B3: 3.25955
Sterimol/B4: 4.3961	Sterimol/L: 13.733

Surface and Volume Properties
Accessible surface: 405.5	Positive charged surface: 242.486	Negative charged surface: 163.014	Volume: 187.5
Hydrophobic surface: 258.944	Hydrophilic surface: 146.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.