MMsINC Database Search


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MMsINC code: MMs00008392

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3273 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.89535	SlogP: 2.6225	Reactive groups: 1

Topological Properties
Globularity: 0.133643	Sterimol/B1: 2.37404	Sterimol/B2: 3.48042	Sterimol/B3: 4.04443
Sterimol/B4: 4.87449	Sterimol/L: 11.0823

Surface and Volume Properties
Accessible surface: 354.903	Positive charged surface: 224.956	Negative charged surface: 129.947	Volume: 163
Hydrophobic surface: 251.135	Hydrophilic surface: 103.768

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.