MMsINC Database Search


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MMsINC code: MMs00045854

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

Oc1cc(O)cc(C)c1C(OCC)=O

InChI:

InChI=1/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6534 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.84384	SlogP: 1.58292	Reactive groups: 0

Topological Properties
Globularity: 0.0966871	Sterimol/B1: 2.08787	Sterimol/B2: 4.23672	Sterimol/B3: 4.66876
Sterimol/B4: 4.68668	Sterimol/L: 12.9732

Surface and Volume Properties
Accessible surface: 406.823	Positive charged surface: 260.343	Negative charged surface: 146.481	Volume: 185.25
Hydrophobic surface: 258.201	Hydrophilic surface: 148.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.