MMsINC Database Search


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MMsINC code: MMs03270647

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

Oc1ccc(cc1)C1N(CC(C)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO4/c1-13(2)12-22-18(14-8-10-16(23)11-9-14)17(20(25)21(22)26)19(24)15-6-4-3-5-7-15/h3-11,13,17-18,23H,12H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.015 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.12974	SlogP: 3.0952	Reactive groups: 0

Topological Properties
Globularity: 0.150951	Sterimol/B1: 2.91969	Sterimol/B2: 3.78396	Sterimol/B3: 5.30343
Sterimol/B4: 8.91136	Sterimol/L: 15.4291

Surface and Volume Properties
Accessible surface: 599.855	Positive charged surface: 335.457	Negative charged surface: 264.398	Volume: 338.5
Hydrophobic surface: 422.475	Hydrophilic surface: 177.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.