MMsINC Database Search


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MMsINC code: MMs03231462

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

OC(Cc1ccccc1)C(=O)C=C

InChI:

InChI=1/C11H12O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h2-7,11,13H,1,8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7648 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.04495	SlogP: 1.34507	Reactive groups: 1

Topological Properties
Globularity: 0.042186	Sterimol/B1: 2.74037	Sterimol/B2: 3.05952	Sterimol/B3: 3.38178
Sterimol/B4: 4.35499	Sterimol/L: 13.0986

Surface and Volume Properties
Accessible surface: 391.535	Positive charged surface: 207.837	Negative charged surface: 183.698	Volume: 183.625
Hydrophobic surface: 283.856	Hydrophilic surface: 107.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.