MMsINC Database Search


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MMsINC code: MMs02693123

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C19H19NO5/c1-23-16-10-8-13(12-17(16)24-2)9-11-18(21)20-15-7-5-4-6-14(15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.416 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.34318	SlogP: 3.1423	Reactive groups: 0

Topological Properties
Globularity: 0.0208873	Sterimol/B1: 2.48486	Sterimol/B2: 2.77588	Sterimol/B3: 3.80047
Sterimol/B4: 8.04234	Sterimol/L: 17.3591

Surface and Volume Properties
Accessible surface: 632.87	Positive charged surface: 444.312	Negative charged surface: 188.557	Volume: 325.125
Hydrophobic surface: 548.242	Hydrophilic surface: 84.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.