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MMsINC code: MMs01784908

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)NCCCc1ccccc1)C

InChI:

InChI=1/C13H18N2O3/c1-10(12(16)17)15-13(18)14-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.22769 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.95852	SlogP: 1.39147	Reactive groups: 1

Topological Properties
Globularity: 0.0472356	Sterimol/B1: 2.26084	Sterimol/B2: 3.02653	Sterimol/B3: 3.86229
Sterimol/B4: 5.06297	Sterimol/L: 17.4435

Surface and Volume Properties
Accessible surface: 519.41	Positive charged surface: 333.465	Negative charged surface: 185.944	Volume: 248.75
Hydrophobic surface: 344.132	Hydrophilic surface: 175.278

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

MMs01784909
IBS-ZINC02100580