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MMsINC code: MMs00451831

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C14H20N2O3/c1-10(8-9-12-6-4-3-5-7-12)15-14(19)16-11(2)13(17)18/h3-7,10-11H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9661 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.28573	SlogP: 1.77997	Reactive groups: 1

Topological Properties
Globularity: 0.0813359	Sterimol/B1: 2.22653	Sterimol/B2: 2.88624	Sterimol/B3: 4.40754
Sterimol/B4: 7.08815	Sterimol/L: 16.7042

Surface and Volume Properties
Accessible surface: 533.433	Positive charged surface: 336.984	Negative charged surface: 196.449	Volume: 265.125
Hydrophobic surface: 353.661	Hydrophilic surface: 179.772

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00451832
AURORAFEINCHEMIE-ZINC02155849