MMsINC Database Search


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MMsINC code: MMs02349081

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(=O)c1[nH]cc(c1)\C=C\C(OCC)=O)CC

InChI:

InChI=1/C12H15NO4/c1-3-16-11(14)6-5-9-7-10(13-8-9)12(15)17-4-2/h5-8,13H,3-4H2,1-2H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4183 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.90472	SlogP: 1.7677	Reactive groups: 0

Topological Properties
Globularity: 0.00815717	Sterimol/B1: 2.29691	Sterimol/B2: 2.3757	Sterimol/B3: 2.3762
Sterimol/B4: 4.72626	Sterimol/L: 19.0477

Surface and Volume Properties
Accessible surface: 513.475	Positive charged surface: 323.195	Negative charged surface: 190.28	Volume: 233.625
Hydrophobic surface: 325.679	Hydrophilic surface: 187.796

Pharmacophoric Properties
Hydrogen bond donors: 1	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.