MMsINC Database Search


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MMsINC code: MMs00122279

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

Oc1cc(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)ccc1

InChI:

InChI=1/C21H17NO3/c23-15-7-5-6-14(12-15)22-21(24)25-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20,23H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3256 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.55455	SlogP: 4.7532	Reactive groups: 0

Topological Properties
Globularity: 0.0790938	Sterimol/B1: 3.36925	Sterimol/B2: 3.99365	Sterimol/B3: 4.41948
Sterimol/B4: 8.03987	Sterimol/L: 16.8416

Surface and Volume Properties
Accessible surface: 590.655	Positive charged surface: 337.83	Negative charged surface: 243.62	Volume: 320.375
Hydrophobic surface: 488.957	Hydrophilic surface: 101.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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.