MMsINC Database Search


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MMsINC code: MMs02850518

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O1CCc2cc(ccc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3322 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -2.09305	SlogP: 1.92989	Reactive groups: 0

Topological Properties
Globularity: 0.0468313	Sterimol/B1: 2.68986	Sterimol/B2: 2.69265	Sterimol/B3: 2.82322
Sterimol/B4: 5.03213	Sterimol/L: 10.609

Surface and Volume Properties
Accessible surface: 326.234	Positive charged surface: 218.453	Negative charged surface: 107.782	Volume: 143.375
Hydrophobic surface: 312.005	Hydrophilic surface: 14.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.