MMsINC Database Search


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MMsINC code: MMs03642304

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)NCc1ccccc1)C(C)C

InChI:

InChI=1/C13H18N2O3/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3446 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.09882	SlogP: 1.8614	Reactive groups: 1

Topological Properties
Globularity: 0.091589	Sterimol/B1: 2.07818	Sterimol/B2: 3.20676	Sterimol/B3: 4.99039
Sterimol/B4: 5.20772	Sterimol/L: 14.7841

Surface and Volume Properties
Accessible surface: 491.501	Positive charged surface: 311.88	Negative charged surface: 179.621	Volume: 246.5
Hydrophobic surface: 319.179	Hydrophilic surface: 172.322

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03642305
PUBCHEM-ZINC06256779