MMsINC Database Search


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MMsINC code: MMs00080980

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)c1ccccc1

InChI:

InChI=1/C21H17NO3/c23-19(14-7-2-1-3-8-14)13-25-21(24)20-15-9-4-5-11-17(15)22-18-12-6-10-16(18)20/h1-5,7-9,11H,6,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1119 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.02799	SlogP: 3.76314	Reactive groups: 0

Topological Properties
Globularity: 0.0624388	Sterimol/B1: 3.78116	Sterimol/B2: 4.04072	Sterimol/B3: 5.82926
Sterimol/B4: 6.11882	Sterimol/L: 16.7028

Surface and Volume Properties
Accessible surface: 606.47	Positive charged surface: 336.88	Negative charged surface: 263.322	Volume: 317.875
Hydrophobic surface: 518.963	Hydrophilic surface: 87.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.