MMsINC Database Search


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MMsINC code: MMs02192363

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H19NO3/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(18)19/h6-9,12-13H,2-5H2,1H3,(H,16,17)(H,18,19)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3672 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.41296	SlogP: 1.48982	Reactive groups: 0

Topological Properties
Globularity: 0.0738485	Sterimol/B1: 3.16744	Sterimol/B2: 3.43261	Sterimol/B3: 3.95577
Sterimol/B4: 5.52062	Sterimol/L: 14.4201

Surface and Volume Properties
Accessible surface: 480.14	Positive charged surface: 305.38	Negative charged surface: 174.761	Volume: 254.875
Hydrophobic surface: 395.285	Hydrophilic surface: 84.855

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:

MMs02192362
NANOSIN-ZINC00397883