MMsINC Database Search


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MMsINC code: MMs02911234

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

OC(=O)C(NCCO)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C13H18N2O4/c1-9-3-2-4-10(7-9)15-12(17)8-11(13(18)19)14-5-6-16/h2-4,7,11,14,16H,5-6,8H2,1H3,(H,15,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.262 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.50305	SlogP: 0.35872	Reactive groups: 0

Topological Properties
Globularity: 0.0319825	Sterimol/B1: 2.752	Sterimol/B2: 3.19738	Sterimol/B3: 4.60877
Sterimol/B4: 5.81334	Sterimol/L: 14.4305

Surface and Volume Properties
Accessible surface: 508.935	Positive charged surface: 353.373	Negative charged surface: 155.562	Volume: 253.625
Hydrophobic surface: 333.119	Hydrophilic surface: 175.816

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.