MMsINC Database Search


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MMsINC code: MMs02845191

Type: Neutral
Formula: C₉H₁₂O

SMILES:

Oc1cccc(CC)c1C

InChI:

InChI=1/C9H12O/c1-3-8-5-4-6-9(10)7(8)2/h4-6,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2586 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -2.17254	SlogP: 2.26299	Reactive groups: 0

Topological Properties
Globularity: 0.127655	Sterimol/B1: 2.12316	Sterimol/B2: 3.639	Sterimol/B3: 4.149
Sterimol/B4: 4.38031	Sterimol/L: 10.0253

Surface and Volume Properties
Accessible surface: 328.468	Positive charged surface: 208.668	Negative charged surface: 119.8	Volume: 150.875
Hydrophobic surface: 262.413	Hydrophilic surface: 66.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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.