MMsINC Database Search


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MMsINC code: MMs02685969

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

o1c(ccc1CO)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H12O4/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-7,14H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0781 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.68438	SlogP: 2.4919	Reactive groups: 0

Topological Properties
Globularity: 0.0114229	Sterimol/B1: 2.39765	Sterimol/B2: 2.79007	Sterimol/B3: 3.91143
Sterimol/B4: 4.038	Sterimol/L: 16.0768

Surface and Volume Properties
Accessible surface: 464.012	Positive charged surface: 304.518	Negative charged surface: 159.493	Volume: 221.375
Hydrophobic surface: 351.526	Hydrophilic surface: 112.486

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

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.