MMsINC Database Search


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MMsINC code: MMs02190761

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C(N(CC)c1ccccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H21NO3/c1-2-17(12-8-4-3-5-9-12)15(18)13-10-6-7-11-14(13)16(19)20/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3,(H,19,20)/p-1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3734 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.16026	SlogP: 1.5958	Reactive groups: 0

Topological Properties
Globularity: 0.112977	Sterimol/B1: 2.4514	Sterimol/B2: 3.27561	Sterimol/B3: 4.19223
Sterimol/B4: 8.21029	Sterimol/L: 13.3666

Surface and Volume Properties
Accessible surface: 485.878	Positive charged surface: 304.723	Negative charged surface: 181.154	Volume: 274
Hydrophobic surface: 390.823	Hydrophilic surface: 95.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02190760
NANOSIN-ZINC00201499