MMsINC Database Search


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MMsINC code: MMs00408013

Type: Ionized
Formula: C₁₃H₁₇O₃-

SMILES:

O(CC)c1ccc(cc1C)CCCC(=O)[O-]

InChI:

InChI=1/C13H18O3/c1-3-16-12-8-7-11(9-10(12)2)5-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1988 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -2.6114	SlogP: 1.46629	Reactive groups: 0

Topological Properties
Globularity: 0.0644436	Sterimol/B1: 2.82572	Sterimol/B2: 3.57745	Sterimol/B3: 3.86037
Sterimol/B4: 5.63013	Sterimol/L: 15.9604

Surface and Volume Properties
Accessible surface: 479.104	Positive charged surface: 308.437	Negative charged surface: 170.667	Volume: 230
Hydrophobic surface: 358.294	Hydrophilic surface: 120.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00408012
ASINEX-ZINC04943452