MMsINC Database Search


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MMsINC code: MMs02990081

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O(COC)c1ccc(cc1)C(O)C

InChI:

InChI=1/C10H14O3/c1-8(11)9-3-5-10(6-4-9)13-7-12-2/h3-6,8,11H,7H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4876 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.38163	SlogP: 1.8181	Reactive groups: 0

Topological Properties
Globularity: 0.0907765	Sterimol/B1: 2.55624	Sterimol/B2: 3.25004	Sterimol/B3: 3.97141
Sterimol/B4: 4.31853	Sterimol/L: 13.2789

Surface and Volume Properties
Accessible surface: 402.871	Positive charged surface: 297.693	Negative charged surface: 105.177	Volume: 185.375
Hydrophobic surface: 305.47	Hydrophilic surface: 97.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.