MMsINC Database Search


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MMsINC code: MMs01733648

Type: Ionized
Formula: C₁₄H₁₃O₃-

SMILES:

O(C(CC)C(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H14O3/c1-2-13(14(15)16)17-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3,(H,15,16)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8919 kcal/mol

Physical Properties
Molecular Weight: 229.255 g/mol	logS: -4.09841	SlogP: 1.7471	Reactive groups: 0

Topological Properties
Globularity: 0.0697338	Sterimol/B1: 2.26076	Sterimol/B2: 2.45107	Sterimol/B3: 4.78357
Sterimol/B4: 6.26265	Sterimol/L: 13.3614

Surface and Volume Properties
Accessible surface: 445.392	Positive charged surface: 233.792	Negative charged surface: 201.064	Volume: 227.25
Hydrophobic surface: 340.382	Hydrophilic surface: 105.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01733647
IBS-ZINC00245871