MMsINC Database Search


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MMsINC code: MMs03720860

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

OC1=C(C(=O)C(C)(C)C)C(N(Cc2ccccc2)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C22H23NO4/c1-22(2,3)20(26)17-18(15-9-11-16(24)12-10-15)23(21(27)19(17)25)13-14-7-5-4-6-8-14/h4-12,18,24-25H,13H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6222 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.11332	SlogP: 4.2649	Reactive groups: 1

Topological Properties
Globularity: 0.319686	Sterimol/B1: 2.77775	Sterimol/B2: 4.30229	Sterimol/B3: 5.73908
Sterimol/B4: 9.59361	Sterimol/L: 13.4068

Surface and Volume Properties
Accessible surface: 600.765	Positive charged surface: 355.05	Negative charged surface: 245.715	Volume: 356.375
Hydrophobic surface: 408.458	Hydrophilic surface: 192.307

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03720863
PUBCHEM-ZINC06419542