MMsINC Database Search


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MMsINC code: MMs03034135

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

OC(=O)c1ccc(cc1)C(C(O)=O)C

InChI:

InChI=1/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7542 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.58692	SlogP: 1.5729	Reactive groups: 0

Topological Properties
Globularity: 0.117674	Sterimol/B1: 2.26596	Sterimol/B2: 3.49041	Sterimol/B3: 3.89661
Sterimol/B4: 4.92004	Sterimol/L: 12.2993

Surface and Volume Properties
Accessible surface: 381.498	Positive charged surface: 221.139	Negative charged surface: 160.359	Volume: 177.125
Hydrophobic surface: 179.862	Hydrophilic surface: 201.636

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

MMs03034136
PUBCHEM-ZINC03651389