MMsINC Database Search


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MMsINC code: MMs02825297

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=CC(CCc1ccccc1)C

InChI:

InChI=1/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3528 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.05137	SlogP: 2.45417	Reactive groups: 1

Topological Properties
Globularity: 0.0973153	Sterimol/B1: 2.56106	Sterimol/B2: 2.61831	Sterimol/B3: 3.97275
Sterimol/B4: 4.61728	Sterimol/L: 12.2481

Surface and Volume Properties
Accessible surface: 387.474	Positive charged surface: 233.367	Negative charged surface: 154.106	Volume: 181.375
Hydrophobic surface: 312.615	Hydrophilic surface: 74.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.