MMsINC Database Search


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MMsINC code: MMs00025635

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OC(C)c1ccccc1C

InChI:

InChI=1/C9H12O/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8,10H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8192 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.95703	SlogP: 2.14382	Reactive groups: 0

Topological Properties
Globularity: 0.131456	Sterimol/B1: 2.22184	Sterimol/B2: 2.68726	Sterimol/B3: 3.19401
Sterimol/B4: 6.20984	Sterimol/L: 10.055

Surface and Volume Properties
Accessible surface: 327.28	Positive charged surface: 192.857	Negative charged surface: 134.423	Volume: 150.5
Hydrophobic surface: 265.464	Hydrophilic surface: 61.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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.