MMsINC Database Search


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MMsINC code: MMs00765894

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)CC(NCc1ccccc1)C(O)=O

InChI:

InChI=1/C15H20N2O4/c18-14(17-6-8-21-9-7-17)10-13(15(19)20)16-11-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7972 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -1.3612	SlogP: 0.7447	Reactive groups: 0

Topological Properties
Globularity: 0.0656962	Sterimol/B1: 2.9551	Sterimol/B2: 3.10002	Sterimol/B3: 4.04322
Sterimol/B4: 8.15101	Sterimol/L: 14.8763

Surface and Volume Properties
Accessible surface: 539.947	Positive charged surface: 385.064	Negative charged surface: 154.883	Volume: 279.375
Hydrophobic surface: 408.781	Hydrophilic surface: 131.166

Pharmacophoric Properties
Hydrogen bond donors: 3	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.