MMsINC Database Search


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MMsINC code: MMs03524741

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=CC(Cc1ccccc1C)C

InChI:

InChI=1/C11H14O/c1-9(8-12)7-11-6-4-3-5-10(11)2/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6833 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.01007	SlogP: 2.37249	Reactive groups: 1

Topological Properties
Globularity: 0.13474	Sterimol/B1: 2.21802	Sterimol/B2: 3.14085	Sterimol/B3: 3.237
Sterimol/B4: 6.41709	Sterimol/L: 11.1575

Surface and Volume Properties
Accessible surface: 368.091	Positive charged surface: 215.868	Negative charged surface: 152.222	Volume: 179.125
Hydrophobic surface: 294.954	Hydrophilic surface: 73.137

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.