MMsINC Database Search


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MMsINC code: MMs02991055

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

Oc1c(C)c(O)ccc1C(OCC)=O

InChI:

InChI=1/C10H12O4/c1-3-14-10(13)7-4-5-8(11)6(2)9(7)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)=46.2387 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.53039	SlogP: 1.58292	Reactive groups: 0

Topological Properties
Globularity: 0.0223799	Sterimol/B1: 2.42189	Sterimol/B2: 2.5535	Sterimol/B3: 4.02384
Sterimol/B4: 4.42286	Sterimol/L: 13.2222

Surface and Volume Properties
Accessible surface: 408.395	Positive charged surface: 276.748	Negative charged surface: 131.647	Volume: 184.75
Hydrophobic surface: 272.009	Hydrophilic surface: 136.386

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.