MMsINC Database Search


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MMsINC code: MMs00748898

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O=C(NCC1(CCCC1)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H17NO3/c16-12(13(17)18)15-10-14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8223 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.18071	SlogP: 0.3645	Reactive groups: 0

Topological Properties
Globularity: 0.350269	Sterimol/B1: 2.45206	Sterimol/B2: 3.59079	Sterimol/B3: 3.94422
Sterimol/B4: 7.55033	Sterimol/L: 12.4199

Surface and Volume Properties
Accessible surface: 453.223	Positive charged surface: 270.15	Negative charged surface: 183.074	Volume: 241.5
Hydrophobic surface: 317.968	Hydrophilic surface: 135.255

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00748897
CHEMBRIDGE-ZINC02998788