MMsINC Database Search


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MMsINC code: MMs00848070

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C13H14N2O3/c1-2-5-10(16)15-11-12(17)8-6-3-4-7-9(8)14-13(11)18/h3-4,6-7H,2,5H2,1H3,(H,15,16)(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4112 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.85174	SlogP: 1.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0321847	Sterimol/B1: 2.80897	Sterimol/B2: 3.19073	Sterimol/B3: 3.98416
Sterimol/B4: 4.09303	Sterimol/L: 15.6728

Surface and Volume Properties
Accessible surface: 466.582	Positive charged surface: 298.896	Negative charged surface: 167.687	Volume: 229
Hydrophobic surface: 308.286	Hydrophilic surface: 158.296

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.