MMsINC Database Search


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MMsINC code: MMs00114613

Type: Ionized
Formula: C₁₄H₁₃O₄-

SMILES:

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

InChI:

InChI=1/C14H14O4/c1-17-11-4-2-10(3-5-11)13-8-6-12(18-13)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)=29.8962 kcal/mol

Physical Properties
Molecular Weight: 245.254 g/mol	logS: -3.75525	SlogP: 1.63767	Reactive groups: 0

Topological Properties
Globularity: 0.0273043	Sterimol/B1: 3.09718	Sterimol/B2: 3.16429	Sterimol/B3: 3.66268
Sterimol/B4: 4.92119	Sterimol/L: 16.7713

Surface and Volume Properties
Accessible surface: 486.236	Positive charged surface: 295.058	Negative charged surface: 191.178	Volume: 235.625
Hydrophobic surface: 375.29	Hydrophilic surface: 110.946

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:

MMs00114612
ASINEX-ZINC00304112