MMsINC Database Search


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MMsINC code: MMs02546730

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(CC)c1ccc(cc1C)C

InChI:

InChI=1/C11H14O/c1-4-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2634 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.84676	SlogP: 2.89614	Reactive groups: 0

Topological Properties
Globularity: 0.0317766	Sterimol/B1: 2.50235	Sterimol/B2: 2.52403	Sterimol/B3: 3.6091
Sterimol/B4: 5.04447	Sterimol/L: 12.2367

Surface and Volume Properties
Accessible surface: 380.906	Positive charged surface: 246.359	Negative charged surface: 134.547	Volume: 181.5
Hydrophobic surface: 337.41	Hydrophilic surface: 43.496

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.