MMsINC Database Search


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MMsINC code: MMs03309030

Type: Ionized
Formula: C₁₃H₁₅O₃-

SMILES:

Oc1ccc(cc1C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C13H16O3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h6-9,14H,1-5H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2974 kcal/mol

Physical Properties
Molecular Weight: 219.26 g/mol	logS: -4.20076	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.118115	Sterimol/B1: 2.90839	Sterimol/B2: 3.63761	Sterimol/B3: 3.65385
Sterimol/B4: 6.02677	Sterimol/L: 13.3395

Surface and Volume Properties
Accessible surface: 419.146	Positive charged surface: 261.997	Negative charged surface: 157.149	Volume: 213.375
Hydrophobic surface: 304.792	Hydrophilic surface: 114.354

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:

MMs03309029
PUBCHEM-ZINC05567765