MMsINC Database Search


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MMsINC code: MMs00004953

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

Oc1ccc(cc1)CCC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6568 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.27859	SlogP: 1.91377	Reactive groups: 1

Topological Properties
Globularity: 0.0751634	Sterimol/B1: 2.39797	Sterimol/B2: 3.62078	Sterimol/B3: 3.6228
Sterimol/B4: 3.91414	Sterimol/L: 13.1502

Surface and Volume Properties
Accessible surface: 380.091	Positive charged surface: 235.086	Negative charged surface: 145.005	Volume: 169.75
Hydrophobic surface: 291.843	Hydrophilic surface: 88.248

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.