MMsINC Database Search


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MMsINC code: MMs02671442

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O(Cc1ccccc1)C(CO)CO

InChI:

InChI=1/C10H14O3/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5185 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.096	SlogP: 0.8228	Reactive groups: 0

Topological Properties
Globularity: 0.115218	Sterimol/B1: 3.05221	Sterimol/B2: 3.66169	Sterimol/B3: 3.77041
Sterimol/B4: 3.90275	Sterimol/L: 12.0155

Surface and Volume Properties
Accessible surface: 409.672	Positive charged surface: 292.631	Negative charged surface: 117.042	Volume: 184
Hydrophobic surface: 314.957	Hydrophilic surface: 94.715

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.