MMsINC Database Search


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MMsINC code: MMs00845413

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(Nc1cc(ccc1)C)CCCC(=O)[O-]

InChI:

InChI=1/C12H15NO3/c1-9-4-2-5-10(8-9)13-11(14)6-3-7-12(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1461 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.28279	SlogP: 0.85372	Reactive groups: 0

Topological Properties
Globularity: 0.0138408	Sterimol/B1: 2.38579	Sterimol/B2: 2.39049	Sterimol/B3: 2.52091
Sterimol/B4: 5.89892	Sterimol/L: 16.2299

Surface and Volume Properties
Accessible surface: 462.389	Positive charged surface: 268.872	Negative charged surface: 193.516	Volume: 218.5
Hydrophobic surface: 319.304	Hydrophilic surface: 143.085

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:

MMs00845412
CHEMDIV-ZINC00242125