MMsINC Database Search


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MMsINC code: MMs00009615

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=C(CC)c1ccc(cc1)C

InChI:

InChI=1/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6339 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.37284	SlogP: 2.58772	Reactive groups: 0

Topological Properties
Globularity: 0.0238081	Sterimol/B1: 2.37575	Sterimol/B2: 2.51233	Sterimol/B3: 3.59531
Sterimol/B4: 3.99322	Sterimol/L: 12.2269

Surface and Volume Properties
Accessible surface: 357.907	Positive charged surface: 222.67	Negative charged surface: 135.237	Volume: 163.125
Hydrophobic surface: 304.636	Hydrophilic surface: 53.271

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.