MMsINC Database Search


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MMsINC code: MMs00652966

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O1c2cc(C)c(O)cc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C14H14O3/c1-8-6-13-11(7-12(8)15)9-4-2-3-5-10(9)14(16)17-13/h6-7,15H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8398 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.84527	SlogP: 2.94722	Reactive groups: 0

Topological Properties
Globularity: 0.033592	Sterimol/B1: 2.88043	Sterimol/B2: 2.98922	Sterimol/B3: 4.25458
Sterimol/B4: 4.76958	Sterimol/L: 13.0494

Surface and Volume Properties
Accessible surface: 427.656	Positive charged surface: 280.676	Negative charged surface: 146.98	Volume: 219.25
Hydrophobic surface: 324.766	Hydrophilic surface: 102.89

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.