MMsINC Database Search


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MMsINC code: MMs00099120

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

OC(=O)C(Cc1ccc(cc1)C)CC(O)=O

InChI:

InChI=1/C12H14O4/c1-8-2-4-9(5-3-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.547 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.52391	SlogP: 1.71299	Reactive groups: 0

Topological Properties
Globularity: 0.0928234	Sterimol/B1: 2.7722	Sterimol/B2: 4.01549	Sterimol/B3: 4.06792
Sterimol/B4: 4.15794	Sterimol/L: 14.1504

Surface and Volume Properties
Accessible surface: 433.459	Positive charged surface: 270.882	Negative charged surface: 162.577	Volume: 209.625
Hydrophobic surface: 283.57	Hydrophilic surface: 149.889

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00099121
ASINEX-ZINC00249050