MMsINC Database Search


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MMsINC code: MMs02326829

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O(Cc1ccccc1)CC(C)=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.542 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.01426	SlogP: 3.0457	Reactive groups: 0

Topological Properties
Globularity: 0.112419	Sterimol/B1: 3.4681	Sterimol/B2: 3.62901	Sterimol/B3: 3.63457
Sterimol/B4: 3.8226	Sterimol/L: 13.1213

Surface and Volume Properties
Accessible surface: 410.398	Positive charged surface: 253.569	Negative charged surface: 156.829	Volume: 184.625
Hydrophobic surface: 356.025	Hydrophilic surface: 54.373

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.