MMsINC Database Search


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MMsINC code: MMs00267014

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCCO)cccc2

InChI:

InChI=1/C13H14N2O4/c1-15-9-5-3-2-4-8(9)11(17)10(13(15)19)12(18)14-6-7-16/h2-5,16-17H,6-7H2,1H3,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4947 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.7629	SlogP: 0.0406	Reactive groups: 0

Topological Properties
Globularity: 0.0695015	Sterimol/B1: 2.23504	Sterimol/B2: 3.64759	Sterimol/B3: 4.0253
Sterimol/B4: 7.31709	Sterimol/L: 14.4453

Surface and Volume Properties
Accessible surface: 474.657	Positive charged surface: 320.458	Negative charged surface: 154.2	Volume: 236.625
Hydrophobic surface: 317.012	Hydrophilic surface: 157.645

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.