MMsINC Database Search


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MMsINC code: MMs02676635

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C(=O)NC(C(O)(c1ccccc1)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H21NO3/c1-26-21(24)23-20(17-11-5-2-6-12-17)22(25,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,25H,1H3,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.082 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -4.94109	SlogP: 4.4268	Reactive groups: 0

Topological Properties
Globularity: 0.259187	Sterimol/B1: 3.5251	Sterimol/B2: 3.83327	Sterimol/B3: 4.51715
Sterimol/B4: 8.91325	Sterimol/L: 13.5844

Surface and Volume Properties
Accessible surface: 590.632	Positive charged surface: 363.461	Negative charged surface: 227.171	Volume: 340.125
Hydrophobic surface: 533.441	Hydrophilic surface: 57.191

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