MMsINC Database Search


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MMsINC code: MMs00114242

Type: Ionized
Formula: C₁₄H₁₃O₃-

SMILES:

o1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C14H14O3/c1-10-2-4-11(5-3-10)13-8-6-12(17-13)7-9-14(15)16/h2-6,8H,7,9H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8427 kcal/mol

Physical Properties
Molecular Weight: 229.255 g/mol	logS: -4.17879	SlogP: 1.93749	Reactive groups: 0

Topological Properties
Globularity: 0.0308317	Sterimol/B1: 3.0396	Sterimol/B2: 3.07022	Sterimol/B3: 3.09737
Sterimol/B4: 5.71877	Sterimol/L: 15.0317

Surface and Volume Properties
Accessible surface: 469.336	Positive charged surface: 260.042	Negative charged surface: 209.294	Volume: 227.5
Hydrophobic surface: 370.433	Hydrophilic surface: 98.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00114241
ASINEX-ZINC00302706