MMsINC Database Search


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MMsINC code: MMs02263735

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(C)c1ccc(OC)cc1C(O)CC(CO)=C

InChI:

InChI=1/C13H18O4/c1-9(8-14)6-12(15)11-7-10(16-2)4-5-13(11)17-3/h4-5,7,12,14-15H,1,6,8H2,2-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6698 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -1.44186	SlogP: 1.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0408862	Sterimol/B1: 2.51071	Sterimol/B2: 2.85934	Sterimol/B3: 3.37994
Sterimol/B4: 7.16824	Sterimol/L: 14.4919

Surface and Volume Properties
Accessible surface: 480.077	Positive charged surface: 355.43	Negative charged surface: 124.647	Volume: 238.625
Hydrophobic surface: 346.189	Hydrophilic surface: 133.888

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.