MMsINC Database Search


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MMsINC code: MMs00836766

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C13H14O3/c1-3-4-9-7-12(15)16-13-8(2)11(14)6-5-10(9)13/h5-7,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2599 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -3.93036	SlogP: 2.80312	Reactive groups: 0

Topological Properties
Globularity: 0.0524967	Sterimol/B1: 2.42891	Sterimol/B2: 3.22076	Sterimol/B3: 3.74138
Sterimol/B4: 6.62178	Sterimol/L: 12.5224

Surface and Volume Properties
Accessible surface: 425.114	Positive charged surface: 264.885	Negative charged surface: 160.229	Volume: 212.5
Hydrophobic surface: 297.961	Hydrophilic surface: 127.153

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.