MMsINC Database Search


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MMsINC code: MMs02377294

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O(C)c1ccccc1\C=C/C(OCC=C)=O

InChI:

InChI=1/C13H14O3/c1-3-10-16-13(14)9-8-11-6-4-5-7-12(11)15-2/h3-9H,1,10H2,2H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5842 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.81904	SlogP: 2.4376	Reactive groups: 0

Topological Properties
Globularity: 0.114116	Sterimol/B1: 2.51735	Sterimol/B2: 2.54315	Sterimol/B3: 4.68376
Sterimol/B4: 6.19802	Sterimol/L: 14.6421

Surface and Volume Properties
Accessible surface: 461.05	Positive charged surface: 305.565	Negative charged surface: 155.485	Volume: 221.875
Hydrophobic surface: 372.59	Hydrophilic surface: 88.46

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.