MMsINC Database Search


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MMsINC code: MMs02917238

Type: Ionized
Formula: C₁₇H₂₀NO₃-

SMILES:

O=C(NCCCc1ccccc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C17H21NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,14-15H,6,9-12H2,(H,18,19)(H,20,21)/p-1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.65446 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -1.982	SlogP: 1.06767	Reactive groups: 0

Topological Properties
Globularity: 0.0716314	Sterimol/B1: 2.32235	Sterimol/B2: 3.96061	Sterimol/B3: 4.45539
Sterimol/B4: 5.05321	Sterimol/L: 16.4145

Surface and Volume Properties
Accessible surface: 536.877	Positive charged surface: 336.208	Negative charged surface: 200.669	Volume: 288.25
Hydrophobic surface: 419.016	Hydrophilic surface: 117.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02917237
PUBCHEM-ZINC02754036