MMsINC Database Search


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MMsINC code: MMs02996003

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

OC1CCCCC1Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H17NO3/c15-12-8-4-3-7-11(12)14-10-6-2-1-5-9(10)13(16)17/h1-2,5-6,11-12,14-15H,3-4,7-8H2,(H,16,17)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2561 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.16457	SlogP: 0.7655	Reactive groups: 0

Topological Properties
Globularity: 0.102208	Sterimol/B1: 3.29726	Sterimol/B2: 3.32508	Sterimol/B3: 3.63619
Sterimol/B4: 5.78979	Sterimol/L: 13.0078

Surface and Volume Properties
Accessible surface: 439.123	Positive charged surface: 267.44	Negative charged surface: 171.683	Volume: 227.75
Hydrophobic surface: 328.188	Hydrophilic surface: 110.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02996002
PUBCHEM-ZINC03117388