MMsINC Database Search


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MMsINC code: MMs00785381

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(CC(OCC)=O)c1ccccc1\C=C\C=1Nc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C21H19NO4/c1-2-25-21(24)14-26-20-10-6-3-7-15(20)11-12-16-13-19(23)17-8-4-5-9-18(17)22-16/h3-13H,2,14H2,1H3,(H,22,23)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1466 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.26594	SlogP: 3.834	Reactive groups: 1

Topological Properties
Globularity: 0.00623119	Sterimol/B1: 2.37778	Sterimol/B2: 2.3827	Sterimol/B3: 2.57439
Sterimol/B4: 10.9511	Sterimol/L: 16.8614

Surface and Volume Properties
Accessible surface: 647.689	Positive charged surface: 376.999	Negative charged surface: 270.691	Volume: 338
Hydrophobic surface: 530.545	Hydrophilic surface: 117.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.