MMsINC Database Search


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MMsINC code: MMs02215561

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(=O)C)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9311 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.72754	SlogP: 2.17427	Reactive groups: 0

Topological Properties
Globularity: 0.049229	Sterimol/B1: 2.10503	Sterimol/B2: 3.46064	Sterimol/B3: 3.69216
Sterimol/B4: 3.96531	Sterimol/L: 13.2597

Surface and Volume Properties
Accessible surface: 380.259	Positive charged surface: 232.721	Negative charged surface: 147.538	Volume: 169.5
Hydrophobic surface: 314.382	Hydrophilic surface: 65.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.