MMsINC Database Search


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MMsINC code: MMs01536073

Type: Neutral
Formula: C₁₃H₁₀NO₃-

SMILES:

O=C([O-])c1cc2c(cc1NC(=O)C)cccc2

InChI:

InChI=1/C13H11NO3/c1-8(15)14-12-7-10-5-3-2-4-9(10)6-11(12)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.698 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -3.70206	SlogP: 1.1617	Reactive groups: 0

Topological Properties
Globularity: 0.00637036	Sterimol/B1: 2.3689	Sterimol/B2: 2.38762	Sterimol/B3: 3.34194
Sterimol/B4: 6.55419	Sterimol/L: 13.2721

Surface and Volume Properties
Accessible surface: 425.392	Positive charged surface: 205.189	Negative charged surface: 209.476	Volume: 211.875
Hydrophobic surface: 305.506	Hydrophilic surface: 119.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01536074
ENAMINE-ZINC04218992