MMsINC Database Search


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MMsINC code: MMs01580421

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)=O

InChI:

InChI=1/C23H21NO4/c25-21-13-11-20(12-14-21)23(27)28-17-22(26)24(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,25H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.022 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.00704	SlogP: 4.3108	Reactive groups: 0

Topological Properties
Globularity: 0.0592544	Sterimol/B1: 2.47955	Sterimol/B2: 2.82092	Sterimol/B3: 4.02029
Sterimol/B4: 11.5705	Sterimol/L: 17.0001

Surface and Volume Properties
Accessible surface: 656.079	Positive charged surface: 368.805	Negative charged surface: 287.273	Volume: 367.25
Hydrophobic surface: 529.65	Hydrophilic surface: 126.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.