MMsINC Database Search


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MMsINC code: MMs02332900

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1ccc(O)cc1C(=O)CCC

InChI:

InChI=1/C10H12O3/c1-2-3-9(12)8-6-7(11)4-5-10(8)13/h4-6,11,13H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8898 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.69024	SlogP: 2.0806	Reactive groups: 0

Topological Properties
Globularity: 0.0279757	Sterimol/B1: 2.43482	Sterimol/B2: 2.53618	Sterimol/B3: 3.86672
Sterimol/B4: 5.01653	Sterimol/L: 12.6118

Surface and Volume Properties
Accessible surface: 390.685	Positive charged surface: 256.976	Negative charged surface: 133.709	Volume: 175
Hydrophobic surface: 246.657	Hydrophilic surface: 144.028

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.