MMsINC Database Search


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MMsINC code: MMs02361113

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C)c1cc(cc(CC=C)c1O)C(OCC)=O

InChI:

InChI=1/C13H16O4/c1-4-6-9-7-10(13(15)17-5-2)8-11(16-3)12(9)14/h4,7-8,14H,1,5-6H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7588 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.94041	SlogP: 2.30597	Reactive groups: 0

Topological Properties
Globularity: 0.0528143	Sterimol/B1: 2.93887	Sterimol/B2: 3.15856	Sterimol/B3: 3.50554
Sterimol/B4: 7.11452	Sterimol/L: 14.106

Surface and Volume Properties
Accessible surface: 491.653	Positive charged surface: 348.401	Negative charged surface: 143.252	Volume: 236.375
Hydrophobic surface: 334.035	Hydrophilic surface: 157.618

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.