MMsINC Database Search


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MMsINC code: MMs00601828

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

Oc1ccccc1C=C(C(=O)C)C(=O)C

InChI:

InChI=1/C12H12O3/c1-8(13)11(9(2)14)7-10-5-3-4-6-12(10)15/h3-7,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.798 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.18932	SlogP: 1.9536	Reactive groups: 1

Topological Properties
Globularity: 0.0568466	Sterimol/B1: 2.98918	Sterimol/B2: 3.27753	Sterimol/B3: 3.70009
Sterimol/B4: 4.85058	Sterimol/L: 12.117

Surface and Volume Properties
Accessible surface: 400.566	Positive charged surface: 217.413	Negative charged surface: 183.153	Volume: 199.125
Hydrophobic surface: 288.452	Hydrophilic surface: 112.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.