MMsINC Database Search


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MMsINC code: MMs02124553

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

O=C1CCC(C(=O)[O-])C1Cc1ccccc1

InChI:

InChI=1/C13H14O3/c14-12-7-6-10(13(15)16)11(12)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0554 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -1.75304	SlogP: 0.57427	Reactive groups: 0

Topological Properties
Globularity: 0.0790228	Sterimol/B1: 2.75881	Sterimol/B2: 3.17146	Sterimol/B3: 4.06136
Sterimol/B4: 4.75769	Sterimol/L: 12.4142

Surface and Volume Properties
Accessible surface: 416.379	Positive charged surface: 228.013	Negative charged surface: 188.366	Volume: 212.875
Hydrophobic surface: 312.147	Hydrophilic surface: 104.232

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:

MMs02124552
KEYORGANICS-ZINC04110067