MMsINC Database Search


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MMsINC code: MMs00007130

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1cc(ccc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9148 kcal/mol

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

Topological Properties
Globularity: 0.0186946	Sterimol/B1: 2.39777	Sterimol/B2: 2.46185	Sterimol/B3: 3.77206
Sterimol/B4: 4.21434	Sterimol/L: 12.5422

Surface and Volume Properties
Accessible surface: 373.241	Positive charged surface: 236.675	Negative charged surface: 136.566	Volume: 161.25
Hydrophobic surface: 261.038	Hydrophilic surface: 112.203

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.