MMsINC Database Search


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MMsINC code: MMs03502808

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

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

InChI:

InChI=1/C12H14O4/c1-8(11(13)15-2)9-4-6-10(7-5-9)12(14)16-3/h4-8H,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0201 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.41158	SlogP: 1.7497	Reactive groups: 0

Topological Properties
Globularity: 0.0866765	Sterimol/B1: 2.15309	Sterimol/B2: 2.43687	Sterimol/B3: 4.69646
Sterimol/B4: 5.2025	Sterimol/L: 14.9548

Surface and Volume Properties
Accessible surface: 454.619	Positive charged surface: 331.995	Negative charged surface: 122.625	Volume: 216.875
Hydrophobic surface: 366.835	Hydrophilic surface: 87.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.