MMsINC Database Search


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MMsINC code: MMs03451431

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(Cc1ccccc1)C(=O)CCO

InChI:

InChI=1/C10H12O3/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1666 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.44599	SlogP: 1.3786	Reactive groups: 1

Topological Properties
Globularity: 0.0629775	Sterimol/B1: 2.2089	Sterimol/B2: 3.61744	Sterimol/B3: 3.6185
Sterimol/B4: 3.87218	Sterimol/L: 14.3594

Surface and Volume Properties
Accessible surface: 412.352	Positive charged surface: 261.736	Negative charged surface: 150.616	Volume: 177.625
Hydrophobic surface: 313.182	Hydrophilic surface: 99.17

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.