MMsINC Database Search


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MMsINC code: MMs00113324

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C(NCCc1ccccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H21NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)(H,19,20)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6166 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -2.94455	SlogP: 0.90157	Reactive groups: 0

Topological Properties
Globularity: 0.0462682	Sterimol/B1: 2.86362	Sterimol/B2: 3.5331	Sterimol/B3: 3.6081
Sterimol/B4: 5.16727	Sterimol/L: 16.698

Surface and Volume Properties
Accessible surface: 520.877	Positive charged surface: 336.018	Negative charged surface: 184.859	Volume: 275
Hydrophobic surface: 429.076	Hydrophilic surface: 91.801

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

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Parent related molecule:

MMs00113323
ASINEX-ZINC00299805