MMsINC Database Search


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MMsINC code: MMs02684087

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(Nc1cc(ccc1)CC)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C16H19NO3/c1-2-11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)16(19)20/h3-7,10,13-14H,2,8-9H2,1H3,(H,17,18)(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)=11.716 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.76386	SlogP: 1.51977	Reactive groups: 0

Topological Properties
Globularity: 0.0484061	Sterimol/B1: 2.14087	Sterimol/B2: 3.21119	Sterimol/B3: 4.60311
Sterimol/B4: 6.25054	Sterimol/L: 15.0648

Surface and Volume Properties
Accessible surface: 504.202	Positive charged surface: 309.246	Negative charged surface: 194.956	Volume: 271.625
Hydrophobic surface: 364.85	Hydrophilic surface: 139.352

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:

MMs02684086
PUBCHEM-ZINC00442404