MMsINC Database Search


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MMsINC code: MMs00110233

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)CC

InChI:

InChI=1/C11H14N2O3/c1-3-10(14)12-13-11(15)8-5-4-6-9(7-8)16-2/h4-7H,3H2,1-2H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9981 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.07501	SlogP: 0.8662	Reactive groups: 0

Topological Properties
Globularity: 0.00899023	Sterimol/B1: 2.37548	Sterimol/B2: 2.37614	Sterimol/B3: 3.81195
Sterimol/B4: 4.32209	Sterimol/L: 16.8018

Surface and Volume Properties
Accessible surface: 460.644	Positive charged surface: 306.07	Negative charged surface: 154.575	Volume: 213.625
Hydrophobic surface: 325.853	Hydrophilic surface: 134.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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.