MMsINC Database Search


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MMsINC code: MMs00104760

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

o1c2c(cc(O)cc2)c(C(OC(C)C)=O)c1C

InChI:

InChI=1/C13H14O4/c1-7(2)16-13(15)12-8(3)17-11-5-4-9(14)6-10(11)12/h4-7,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7812 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.8178	SlogP: 3.01202	Reactive groups: 0

Topological Properties
Globularity: 0.0603242	Sterimol/B1: 2.35578	Sterimol/B2: 3.30751	Sterimol/B3: 3.64813
Sterimol/B4: 8.15001	Sterimol/L: 13.314

Surface and Volume Properties
Accessible surface: 465.549	Positive charged surface: 269.189	Negative charged surface: 190.825	Volume: 224
Hydrophobic surface: 332.25	Hydrophilic surface: 133.299

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.