MMsINC Database Search


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MMsINC code: MMs02666977

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

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

InChI:

InChI=1/C13H17NO3/c1-2-10-5-3-6-11(9-10)14-12(15)7-4-8-13(16)17/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7797 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.79801	SlogP: 1.10767	Reactive groups: 0

Topological Properties
Globularity: 0.0245137	Sterimol/B1: 2.16157	Sterimol/B2: 2.1724	Sterimol/B3: 3.47677
Sterimol/B4: 6.31252	Sterimol/L: 16.6454

Surface and Volume Properties
Accessible surface: 491.054	Positive charged surface: 297.794	Negative charged surface: 193.26	Volume: 233.875
Hydrophobic surface: 324.693	Hydrophilic surface: 166.361

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:

MMs02666976
PUBCHEM-ZINC00375323