MMsINC Database Search


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MMsINC code: MMs00103552

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C22H21NO3/c1-25-17-10-12-18(13-11-17)26-15-16(24)14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,24H,14-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9314 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.10803	SlogP: 4.5094	Reactive groups: 0

Topological Properties
Globularity: 0.0489437	Sterimol/B1: 2.05904	Sterimol/B2: 5.46558	Sterimol/B3: 5.91273
Sterimol/B4: 5.99989	Sterimol/L: 18.6613

Surface and Volume Properties
Accessible surface: 621.787	Positive charged surface: 377.377	Negative charged surface: 233.276	Volume: 344.5
Hydrophobic surface: 576.394	Hydrophilic surface: 45.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.