MMsINC Database Search


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MMsINC code: MMs02646890

Type: Neutral
Formula: C₁₄H₁₅NO₅

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C(/C#N)\C(OC)=O

InChI:

InChI=1/C14H15NO5/c1-17-11-6-5-9(12(18-2)13(11)19-3)7-10(8-15)14(16)20-4/h5-7H,1-4H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.736 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -2.81053	SlogP: 1.79238	Reactive groups: 0

Topological Properties
Globularity: 0.0550712	Sterimol/B1: 1.97287	Sterimol/B2: 3.17403	Sterimol/B3: 3.23807
Sterimol/B4: 7.99077	Sterimol/L: 15.0456

Surface and Volume Properties
Accessible surface: 522.445	Positive charged surface: 409.218	Negative charged surface: 113.228	Volume: 261.5
Hydrophobic surface: 407.93	Hydrophilic surface: 114.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.