MMsINC Database Search


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MMsINC code: MMs01591238

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(OC(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C23H21NO4/c1-17(28-23(26)19-10-6-3-7-11-19)22(25)24-20-12-14-21(15-13-20)27-16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.624 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.90853	SlogP: 4.716	Reactive groups: 0

Topological Properties
Globularity: 0.0256804	Sterimol/B1: 2.29186	Sterimol/B2: 2.39609	Sterimol/B3: 4.69584
Sterimol/B4: 7.46107	Sterimol/L: 22.7238

Surface and Volume Properties
Accessible surface: 693.221	Positive charged surface: 387.973	Negative charged surface: 305.249	Volume: 367.75
Hydrophobic surface: 595.409	Hydrophilic surface: 97.812

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.