MMsINC Database Search


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MMsINC code: MMs03727969

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(C(C)c1ccccc1)C=O

InChI:

InChI=1/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3309 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.9901	SlogP: 2.0161	Reactive groups: 0

Topological Properties
Globularity: 0.166782	Sterimol/B1: 2.2075	Sterimol/B2: 2.76928	Sterimol/B3: 4.40966
Sterimol/B4: 4.53009	Sterimol/L: 11.0089

Surface and Volume Properties
Accessible surface: 348.896	Positive charged surface: 203.419	Negative charged surface: 145.477	Volume: 154
Hydrophobic surface: 252.741	Hydrophilic surface: 96.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.