MMsINC Database Search


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MMsINC code: MMs02137714

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(ccc(O)c2)C(=O)C=C1CCC

InChI:

InChI=1/C12H12O3/c1-2-3-9-7-11(14)10-5-4-8(13)6-12(10)15-9/h4-7,13H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6573 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.14299	SlogP: 2.6513	Reactive groups: 1

Topological Properties
Globularity: 0.0401341	Sterimol/B1: 2.43011	Sterimol/B2: 3.14234	Sterimol/B3: 3.22149
Sterimol/B4: 5.66784	Sterimol/L: 13.0284

Surface and Volume Properties
Accessible surface: 416.852	Positive charged surface: 255.263	Negative charged surface: 161.588	Volume: 196.125
Hydrophobic surface: 298.712	Hydrophilic surface: 118.14

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