MMsINC Database Search


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MMsINC code: MMs00093810

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O1CCCC1CNC(=O)CN1c2c(OCC1=O)cccc2

InChI:

InChI=1/C15H18N2O4/c18-14(16-8-11-4-3-7-20-11)9-17-12-5-1-2-6-13(12)21-10-15(17)19/h1-2,5-6,11H,3-4,7-10H2,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8405 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.54779	SlogP: 0.7072	Reactive groups: 0

Topological Properties
Globularity: 0.063625	Sterimol/B1: 2.45943	Sterimol/B2: 2.77076	Sterimol/B3: 3.97071
Sterimol/B4: 7.21263	Sterimol/L: 15.7446

Surface and Volume Properties
Accessible surface: 533.953	Positive charged surface: 375.164	Negative charged surface: 158.788	Volume: 272.375
Hydrophobic surface: 432.872	Hydrophilic surface: 101.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.