MMsINC Database Search


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MMsINC code: MMs03539143

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

Oc1ccc(cc1)CC1NC(=O)CNC1=O

InChI:

InChI=1/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7008 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -1.55194	SlogP: -0.45073	Reactive groups: 0

Topological Properties
Globularity: 0.0620122	Sterimol/B1: 2.45347	Sterimol/B2: 3.40216	Sterimol/B3: 3.43249
Sterimol/B4: 5.15592	Sterimol/L: 12.7792

Surface and Volume Properties
Accessible surface: 408.7	Positive charged surface: 251.296	Negative charged surface: 157.404	Volume: 199.25
Hydrophobic surface: 217.69	Hydrophilic surface: 191.01

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.