MMsINC Database Search


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MMsINC code: MMs02225220

Type: Neutral
Formula: C₁₂H₉NO₆

SMILES:

O1c2cc(OC(=O)N)c(cc2C=CC1=O)C(OC)=O

InChI:

InChI=1/C12H9NO6/c1-17-11(15)7-4-6-2-3-10(14)18-8(6)5-9(7)19-12(13)16/h2-5H,1H3,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5904 kcal/mol

Physical Properties
Molecular Weight: 263.205 g/mol	logS: -3.4461	SlogP: 0.8629	Reactive groups: 0

Topological Properties
Globularity: 0.0309883	Sterimol/B1: 2.53656	Sterimol/B2: 2.55797	Sterimol/B3: 3.27185
Sterimol/B4: 7.73357	Sterimol/L: 12.5936

Surface and Volume Properties
Accessible surface: 449.505	Positive charged surface: 282.283	Negative charged surface: 167.221	Volume: 218
Hydrophobic surface: 248.845	Hydrophilic surface: 200.66

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.