MMsINC Database Search


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MMsINC code: MMs02639010

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O1CCCC1CNC(CC(=O)Nc1ccc(O)cc1)C(O)=O

InChI:

InChI=1/C15H20N2O5/c18-11-5-3-10(4-6-11)17-14(19)8-13(15(20)21)16-9-12-2-1-7-22-12/h3-6,12-13,16,18H,1-2,7-9H2,(H,17,19)(H,20,21)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9711 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -1.56474	SlogP: 0.9426	Reactive groups: 0

Topological Properties
Globularity: 0.0821554	Sterimol/B1: 2.72742	Sterimol/B2: 4.42922	Sterimol/B3: 4.63078
Sterimol/B4: 6.84069	Sterimol/L: 15.9852

Surface and Volume Properties
Accessible surface: 570.474	Positive charged surface: 400.718	Negative charged surface: 169.756	Volume: 286.375
Hydrophobic surface: 385.487	Hydrophilic surface: 184.987

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: no related molecules available.