MMsINC Database Search


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MMsINC code: MMs02629685

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.646 kcal/mol

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

Topological Properties
Globularity: 0.00967247	Sterimol/B1: 2.04596	Sterimol/B2: 2.59982	Sterimol/B3: 2.99575
Sterimol/B4: 7.52346	Sterimol/L: 21.4904

Surface and Volume Properties
Accessible surface: 631.195	Positive charged surface: 442.195	Negative charged surface: 189.001	Volume: 326.75
Hydrophobic surface: 526.567	Hydrophilic surface: 104.628

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.