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MMsINC code: MMs02315020

Type: Neutral
Formula: C₁₅H₂₄N₂O₃

SMILES:

Oc1cc(ccc1O)C(O)C(NCCN1CCCC1)C

InChI:

InChI=1/C15H24N2O3/c1-11(16-6-9-17-7-2-3-8-17)15(20)12-4-5-13(18)14(19)10-12/h4-5,10-11,15-16,18-20H,2-3,6-9H2,1H3/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8491 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -0.97642	SlogP: 1.3006	Reactive groups: 0

Topological Properties
Globularity: 0.0506042	Sterimol/B1: 2.27154	Sterimol/B2: 2.50062	Sterimol/B3: 4.55532
Sterimol/B4: 6.3515	Sterimol/L: 17.2513

Surface and Volume Properties
Accessible surface: 548.001	Positive charged surface: 403.156	Negative charged surface: 144.845	Volume: 283.75
Hydrophobic surface: 384.189	Hydrophilic surface: 163.812

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02315021
NCID-ZINC01681040