MMsINC Database Search


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MMsINC code: MMs02663617

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C22H19NO3/c1-16(26-20-10-6-3-7-11-20)22(25)23-19-14-12-18(13-15-19)21(24)17-8-4-2-5-9-17/h2-16H,1H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.036 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.83171	SlogP: 4.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0265953	Sterimol/B1: 2.05684	Sterimol/B2: 3.07287	Sterimol/B3: 3.69322
Sterimol/B4: 6.42531	Sterimol/L: 20.9677

Surface and Volume Properties
Accessible surface: 617.722	Positive charged surface: 338.878	Negative charged surface: 278.844	Volume: 338.125
Hydrophobic surface: 520.802	Hydrophilic surface: 96.92

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.