MMsINC Database Search


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MMsINC code: MMs00007958

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(C)c1ccccc1)C(=O)C

InChI:

InChI=1/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9667 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.10118	SlogP: 2.4062	Reactive groups: 0

Topological Properties
Globularity: 0.149958	Sterimol/B1: 2.29921	Sterimol/B2: 2.37048	Sterimol/B3: 4.32014
Sterimol/B4: 5.41413	Sterimol/L: 12.1312

Surface and Volume Properties
Accessible surface: 384.552	Positive charged surface: 222.537	Negative charged surface: 162.015	Volume: 173.375
Hydrophobic surface: 326.012	Hydrophilic surface: 58.54

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.