MMsINC Database Search


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MMsINC code: MMs03308616

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C(CC\C=C\C)c1ccccc1

InChI:

InChI=1/C12H14O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-4,6-9H,5,10H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4392 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -2.90716	SlogP: 3.2256	Reactive groups: 0

Topological Properties
Globularity: 0.0273267	Sterimol/B1: 2.39771	Sterimol/B2: 3.00509	Sterimol/B3: 3.48917
Sterimol/B4: 4.58203	Sterimol/L: 14.4087

Surface and Volume Properties
Accessible surface: 415.374	Positive charged surface: 252.651	Negative charged surface: 162.723	Volume: 195.25
Hydrophobic surface: 357.849	Hydrophilic surface: 57.525

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.