MMsINC Database Search


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MMsINC code: MMs02550614

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C)c1cc(ccc1CO)C

InChI:

InChI=1/C9H12O2/c1-7-3-4-8(6-10)9(5-7)11-2/h3-5,10H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7271 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.6802	SlogP: 1.76232	Reactive groups: 0

Topological Properties
Globularity: 0.0422816	Sterimol/B1: 2.37688	Sterimol/B2: 2.5122	Sterimol/B3: 3.4386
Sterimol/B4: 6.31919	Sterimol/L: 10.6031

Surface and Volume Properties
Accessible surface: 361.923	Positive charged surface: 266.604	Negative charged surface: 95.3181	Volume: 159.25
Hydrophobic surface: 299.879	Hydrophilic surface: 62.044

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