MMsINC Database Search


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MMsINC code: MMs02341862

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O=C(N1CCCCC1C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H17NO3/c1-10-6-4-5-9-15(10)13(16)11-7-2-3-8-12(11)14(17)18/h2-3,7-8,10H,4-6,9H2,1H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2092 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -2.73623	SlogP: 1.0647	Reactive groups: 0

Topological Properties
Globularity: 0.225246	Sterimol/B1: 2.33107	Sterimol/B2: 4.28826	Sterimol/B3: 4.36069
Sterimol/B4: 6.34421	Sterimol/L: 12.4212

Surface and Volume Properties
Accessible surface: 445.359	Positive charged surface: 278.074	Negative charged surface: 167.285	Volume: 242
Hydrophobic surface: 343.135	Hydrophilic surface: 102.224

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

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:

MMs02341861
NCID-ZINC01716179