MMsINC Database Search


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MMsINC code: MMs00093538

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(N1CCC(=CC1)c1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C16H19NO3/c18-15(7-4-8-16(19)20)17-11-9-14(10-12-17)13-5-2-1-3-6-13/h1-3,5-6,9H,4,7-8,10-12H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8831 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.19309	SlogP: 1.2225	Reactive groups: 0

Topological Properties
Globularity: 0.0560806	Sterimol/B1: 2.85755	Sterimol/B2: 3.07449	Sterimol/B3: 4.40121
Sterimol/B4: 4.56114	Sterimol/L: 18.1154

Surface and Volume Properties
Accessible surface: 534.426	Positive charged surface: 329.883	Negative charged surface: 204.543	Volume: 271.75
Hydrophobic surface: 387.034	Hydrophilic surface: 147.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00093537
ASINEX-ZINC00215307