MMsINC Database Search


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MMsINC code: MMs02317640

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

Oc1c(C)c(O)c(cc1C)C

InChI:

InChI=1/C9H12O2/c1-5-4-6(2)9(11)7(3)8(5)10/h4,10-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9619 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.14239	SlogP: 2.02306	Reactive groups: 0

Topological Properties
Globularity: 0.0638212	Sterimol/B1: 2.37522	Sterimol/B2: 2.49368	Sterimol/B3: 2.49712
Sterimol/B4: 6.31618	Sterimol/L: 9.42924

Surface and Volume Properties
Accessible surface: 349.613	Positive charged surface: 233.286	Negative charged surface: 116.327	Volume: 156.75
Hydrophobic surface: 277.697	Hydrophilic surface: 71.916

Pharmacophoric Properties
Hydrogen bond donors: 2	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.