MMsINC Database Search


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MMsINC code: MMs02635631

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H19NO4/c1-13(21)15-5-4-6-16(11-15)20-19(22)10-8-14-7-9-17(23-2)12-18(14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.534 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.27372	SlogP: 3.5583	Reactive groups: 0

Topological Properties
Globularity: 0.018522	Sterimol/B1: 2.3061	Sterimol/B2: 3.66008	Sterimol/B3: 4.34874
Sterimol/B4: 6.23803	Sterimol/L: 18.9312

Surface and Volume Properties
Accessible surface: 606.864	Positive charged surface: 396.672	Negative charged surface: 210.191	Volume: 318.5
Hydrophobic surface: 506.167	Hydrophilic surface: 100.697

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.