MMsINC Database Search


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MMsINC code: MMs00350371

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

o1c2cc(NC(=O)c3ccccc3OCC)ccc2c2c1cccc2

InChI:

InChI=1/C21H17NO3/c1-2-24-18-9-5-4-8-17(18)21(23)22-14-11-12-16-15-7-3-6-10-19(15)25-20(16)13-14/h3-13H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8467 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -7.02447	SlogP: 5.237	Reactive groups: 0

Topological Properties
Globularity: 0.0202226	Sterimol/B1: 2.23761	Sterimol/B2: 2.43505	Sterimol/B3: 3.51271
Sterimol/B4: 8.73524	Sterimol/L: 17.7919

Surface and Volume Properties
Accessible surface: 599.395	Positive charged surface: 353.554	Negative charged surface: 234.665	Volume: 320
Hydrophobic surface: 532.35	Hydrophilic surface: 67.045

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.