MMsINC Database Search


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MMsINC code: MMs00002608

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6308 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.73187	SlogP: 1.5689	Reactive groups: 0

Topological Properties
Globularity: 0.0183101	Sterimol/B1: 2.39431	Sterimol/B2: 2.40152	Sterimol/B3: 3.13992
Sterimol/B4: 4.64679	Sterimol/L: 12.9645

Surface and Volume Properties
Accessible surface: 372.662	Positive charged surface: 235.516	Negative charged surface: 137.145	Volume: 161.5
Hydrophobic surface: 260.089	Hydrophilic surface: 112.573

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.