MMsINC Database Search


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MMsINC code: MMs02336275

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CCC(=O)N

InChI:

InChI=1/C12H14N2O4/c13-10(15)7-6-9(12(17)18)14-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6443 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.8891	SlogP: 0.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0947282	Sterimol/B1: 3.06515	Sterimol/B2: 3.67677	Sterimol/B3: 3.70223
Sterimol/B4: 6.78595	Sterimol/L: 13.2633

Surface and Volume Properties
Accessible surface: 479.346	Positive charged surface: 278.153	Negative charged surface: 201.193	Volume: 228.5
Hydrophobic surface: 251.676	Hydrophilic surface: 227.67

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

MMs02336276
NCID-ZINC01708461