MMsINC Database Search


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MMsINC code: MMs02181778

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(\C=C(\C)/c1ccccc1)C(=O)C

InChI:

InChI=1/C11H12O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0559 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.97196	SlogP: 2.6105	Reactive groups: 0

Topological Properties
Globularity: 0.0794681	Sterimol/B1: 2.1901	Sterimol/B2: 2.23751	Sterimol/B3: 3.96368
Sterimol/B4: 5.56103	Sterimol/L: 13.2925

Surface and Volume Properties
Accessible surface: 410.329	Positive charged surface: 235.25	Negative charged surface: 175.079	Volume: 184.375
Hydrophobic surface: 366.373	Hydrophilic surface: 43.956

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.