MMsINC Database Search


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MMsINC code: MMs02188039

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1c2cc(O)c(cc2cc1C(C)=C)C(=O)C

InChI:

InChI=1/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9709 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.42019	SlogP: 3.3741	Reactive groups: 0

Topological Properties
Globularity: 0.0467897	Sterimol/B1: 2.39908	Sterimol/B2: 4.11151	Sterimol/B3: 4.12338
Sterimol/B4: 4.24457	Sterimol/L: 13.2825

Surface and Volume Properties
Accessible surface: 439.162	Positive charged surface: 251.862	Negative charged surface: 181.628	Volume: 210.625
Hydrophobic surface: 314.56	Hydrophilic surface: 124.602

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.