MMsINC Database Search


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MMsINC code: MMs00042401

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

Oc1ccc(cc1)C(=O)CCC

InChI:

InChI=1/C10H12O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,11H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.05219	SlogP: 2.375	Reactive groups: 0

Topological Properties
Globularity: 0.0241616	Sterimol/B1: 2.3946	Sterimol/B2: 2.43486	Sterimol/B3: 3.30774
Sterimol/B4: 4.46854	Sterimol/L: 13.159

Surface and Volume Properties
Accessible surface: 377.328	Positive charged surface: 235.495	Negative charged surface: 141.833	Volume: 169.25
Hydrophobic surface: 270.92	Hydrophilic surface: 106.408

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.