MMsINC Database Search


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MMsINC code: MMs00006817

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(C(=O)Cc1ccccc1)C

InChI:

InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0777 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.82808	SlogP: 1.40207	Reactive groups: 1

Topological Properties
Globularity: 0.106682	Sterimol/B1: 2.15666	Sterimol/B2: 3.61801	Sterimol/B3: 3.62048
Sterimol/B4: 3.93554	Sterimol/L: 12.1478

Surface and Volume Properties
Accessible surface: 354.905	Positive charged surface: 241.496	Negative charged surface: 113.408	Volume: 156.25
Hydrophobic surface: 314.981	Hydrophilic surface: 39.924

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.