MMsINC Database Search


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MMsINC code: MMs00257876

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O1c2cc(OC)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C13H12O3/c1-15-8-5-6-10-9-3-2-4-11(9)13(14)16-12(10)7-8/h5-7H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9681 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.58191	SlogP: 2.5517	Reactive groups: 0

Topological Properties
Globularity: 0.0247929	Sterimol/B1: 2.65714	Sterimol/B2: 2.8196	Sterimol/B3: 3.33609
Sterimol/B4: 5.2358	Sterimol/L: 13.3372

Surface and Volume Properties
Accessible surface: 421.04	Positive charged surface: 284.279	Negative charged surface: 136.76	Volume: 203.5
Hydrophobic surface: 348.996	Hydrophilic surface: 72.044

Pharmacophoric Properties
Hydrogen bond donors: 0	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.