MMsINC Database Search


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MMsINC code: MMs00002660

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

Oc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C9H10O2/c1-2-9(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)=30.521 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.53697	SlogP: 1.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0243768	Sterimol/B1: 2.38873	Sterimol/B2: 2.43657	Sterimol/B3: 3.76685
Sterimol/B4: 3.8731	Sterimol/L: 11.8759

Surface and Volume Properties
Accessible surface: 345.529	Positive charged surface: 211.083	Negative charged surface: 134.446	Volume: 151.5
Hydrophobic surface: 241.29	Hydrophilic surface: 104.239

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.