MMsINC Database Search


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MMsINC code: MMs02843580

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C)c1cc(ccc1O)\C=C\C(OC(C)C)=O

InChI:

InChI=1/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3314 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.61528	SlogP: 2.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0324565	Sterimol/B1: 2.04835	Sterimol/B2: 3.4203	Sterimol/B3: 4.60702
Sterimol/B4: 5.42079	Sterimol/L: 15.4224

Surface and Volume Properties
Accessible surface: 491.709	Positive charged surface: 319.596	Negative charged surface: 172.113	Volume: 233.375
Hydrophobic surface: 352.466	Hydrophilic surface: 139.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.