MMsINC Database Search


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MMsINC code: MMs03523915

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O1CC1c1ccc(cc1)C

InChI:

InChI=1/C9H10O/c1-7-2-4-8(5-3-7)9-6-10-9/h2-5,9H,6H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1996 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -2.12384	SlogP: 2.16182	Reactive groups: 1

Topological Properties
Globularity: 0.0654929	Sterimol/B1: 2.93015	Sterimol/B2: 3.02397	Sterimol/B3: 3.57858
Sterimol/B4: 3.70581	Sterimol/L: 11.0145

Surface and Volume Properties
Accessible surface: 336.026	Positive charged surface: 192.446	Negative charged surface: 143.58	Volume: 147.875
Hydrophobic surface: 315.697	Hydrophilic surface: 20.329

Pharmacophoric Properties
Hydrogen bond donors: 0	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.