MMsINC Database Search


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MMsINC code: MMs00025548

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

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

InChI:

InChI=1/C11H12O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8565 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.59964	SlogP: 2.2629	Reactive groups: 0

Topological Properties
Globularity: 0.135054	Sterimol/B1: 2.40172	Sterimol/B2: 2.97594	Sterimol/B3: 3.76586
Sterimol/B4: 6.71706	Sterimol/L: 11.1549

Surface and Volume Properties
Accessible surface: 402.203	Positive charged surface: 244.113	Negative charged surface: 158.089	Volume: 187.75
Hydrophobic surface: 311.854	Hydrophilic surface: 90.349

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.