MMsINC Database Search


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MMsINC code: MMs01467753

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C22H19NO4/c24-20-12-10-18(11-13-20)17-6-8-19(9-7-17)22(26)27-15-21(25)23-14-16-4-2-1-3-5-16/h1-13,24H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1425 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.77151	SlogP: 3.7988	Reactive groups: 0

Topological Properties
Globularity: 0.016104	Sterimol/B1: 3.61546	Sterimol/B2: 3.64574	Sterimol/B3: 4.41199
Sterimol/B4: 4.47439	Sterimol/L: 23.3412

Surface and Volume Properties
Accessible surface: 669.87	Positive charged surface: 366.468	Negative charged surface: 291.767	Volume: 347.625
Hydrophobic surface: 524.553	Hydrophilic surface: 145.317

Pharmacophoric Properties
Hydrogen bond donors: 2	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.