MMsINC Database Search


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MMsINC code: MMs00677416

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(C(=O)c1ccc(cc1)C)c1ccccc1)C(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C24H21NO4/c1-16-8-10-18(11-9-16)22(27)23(19-6-4-3-5-7-19)29-24(28)20-12-14-21(15-13-20)25-17(2)26/h3-15,23H,1-2H3,(H,25,26)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.473 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.31713	SlogP: 4.82992	Reactive groups: 0

Topological Properties
Globularity: 0.0629577	Sterimol/B1: 2.39108	Sterimol/B2: 3.29539	Sterimol/B3: 4.47273
Sterimol/B4: 8.55772	Sterimol/L: 20.6777

Surface and Volume Properties
Accessible surface: 679.471	Positive charged surface: 377.921	Negative charged surface: 301.55	Volume: 379.375
Hydrophobic surface: 570.176	Hydrophilic surface: 109.295

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.