MMsINC Database Search


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MMsINC code: MMs00118611

Type: Ionized
Formula: C₁₄H₁₃O₃-

SMILES:

O=C(C1CC=CCC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5772 kcal/mol

Physical Properties
Molecular Weight: 229.255 g/mol	logS: -1.87754	SlogP: 1.2016	Reactive groups: 0

Topological Properties
Globularity: 0.119011	Sterimol/B1: 2.70878	Sterimol/B2: 3.7348	Sterimol/B3: 4.34327
Sterimol/B4: 5.46234	Sterimol/L: 12.8965

Surface and Volume Properties
Accessible surface: 430.985	Positive charged surface: 230.888	Negative charged surface: 200.097	Volume: 224.375
Hydrophobic surface: 304.39	Hydrophilic surface: 126.595

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

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:

MMs00118610
ASINEX-ZINC00323274