MMsINC Database Search


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MMsINC code: MMs02369089

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

OCc1cc(cc(c1)C)CO

InChI:

InChI=1/C9H12O2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4,10-11H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.88 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.40084	SlogP: 1.51242	Reactive groups: 0

Topological Properties
Globularity: 0.0864066	Sterimol/B1: 1.969	Sterimol/B2: 2.47697	Sterimol/B3: 2.72822
Sterimol/B4: 6.81665	Sterimol/L: 10.1135

Surface and Volume Properties
Accessible surface: 362.632	Positive charged surface: 251.33	Negative charged surface: 111.302	Volume: 156.75
Hydrophobic surface: 236.508	Hydrophilic surface: 126.124

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.