MMsINC Database Search


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MMsINC code: MMs00020832

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C)c1ccc(cc1)C(O)C

InChI:

InChI=1/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9986 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.53349	SlogP: 1.844	Reactive groups: 0

Topological Properties
Globularity: 0.0752749	Sterimol/B1: 2.07653	Sterimol/B2: 3.22053	Sterimol/B3: 3.94755
Sterimol/B4: 4.30096	Sterimol/L: 12.0779

Surface and Volume Properties
Accessible surface: 358.331	Positive charged surface: 253.292	Negative charged surface: 105.04	Volume: 160.625
Hydrophobic surface: 281.631	Hydrophilic surface: 76.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.