MMsINC Database Search


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MMsINC code: MMs00010970

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C(=O)c1ccccc1)CCO

InChI:

InChI=1/C9H10O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.458 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.56407	SlogP: 0.8357	Reactive groups: 0

Topological Properties
Globularity: 0.024843	Sterimol/B1: 2.59312	Sterimol/B2: 2.7174	Sterimol/B3: 3.38756
Sterimol/B4: 4.59449	Sterimol/L: 12.3197

Surface and Volume Properties
Accessible surface: 377.015	Positive charged surface: 240.032	Negative charged surface: 136.983	Volume: 162.625
Hydrophobic surface: 287.521	Hydrophilic surface: 89.494

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.