MMsINC Database Search


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MMsINC code: MMs02086935

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

Oc1ccc(NC(=O)CC(N2CCCCC2)C(O)=O)cc1

InChI:

InChI=1/C15H20N2O4/c18-12-6-4-11(5-7-12)16-14(19)10-13(15(20)21)17-8-2-1-3-9-17/h4-7,13,18H,1-3,8-10H2,(H,16,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9725 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -1.75482	SlogP: 1.6599	Reactive groups: 0

Topological Properties
Globularity: 0.125974	Sterimol/B1: 2.96048	Sterimol/B2: 4.83	Sterimol/B3: 5.03205
Sterimol/B4: 5.13715	Sterimol/L: 14.6615

Surface and Volume Properties
Accessible surface: 528.358	Positive charged surface: 366.758	Negative charged surface: 161.599	Volume: 273.625
Hydrophobic surface: 368.893	Hydrophilic surface: 159.465

Pharmacophoric Properties
Hydrogen bond donors: 4	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.