MMsINC Database Search


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MMsINC code: MMs00483392

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C24H23NO4/c26-23(28-17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)25-24(27)29-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,25,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1423 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.61327	SlogP: 4.80027	Reactive groups: 0

Topological Properties
Globularity: 0.0530651	Sterimol/B1: 2.23525	Sterimol/B2: 3.34256	Sterimol/B3: 4.04368
Sterimol/B4: 9.2115	Sterimol/L: 20.4684

Surface and Volume Properties
Accessible surface: 700.152	Positive charged surface: 406.686	Negative charged surface: 293.466	Volume: 385.5
Hydrophobic surface: 618.362	Hydrophilic surface: 81.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.