MMsINC Database Search


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MMsINC code: MMs00537837

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CCNC(=O)c1ccccc1

InChI:

InChI=1/C20H17NO3/c22-19(16-8-2-1-3-9-16)21-13-14-24-20(23)18-12-6-10-15-7-4-5-11-17(15)18/h1-12H,13-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6794 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.58496	SlogP: 3.4266	Reactive groups: 0

Topological Properties
Globularity: 0.0540972	Sterimol/B1: 2.50432	Sterimol/B2: 2.64217	Sterimol/B3: 4.52273
Sterimol/B4: 7.03302	Sterimol/L: 18.0911

Surface and Volume Properties
Accessible surface: 588.033	Positive charged surface: 329.304	Negative charged surface: 248.854	Volume: 311.5
Hydrophobic surface: 521.58	Hydrophilic surface: 66.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.