MMsINC Database Search


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MMsINC code: MMs00584773

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2114 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -4.18222	SlogP: 2.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0454529	Sterimol/B1: 2.20019	Sterimol/B2: 2.46427	Sterimol/B3: 3.11109
Sterimol/B4: 8.16504	Sterimol/L: 13.2098

Surface and Volume Properties
Accessible surface: 432.61	Positive charged surface: 286.231	Negative charged surface: 146.379	Volume: 213.5
Hydrophobic surface: 331.772	Hydrophilic surface: 100.838

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.