MMsINC Database Search


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MMsINC code: MMs00995746

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C(=O)c1ccc(nc1)C(Oc1ccc(cc1)CC)=O)c1ccc(cc1)CC

InChI:

InChI=1/C23H21NO4/c1-3-16-5-10-19(11-6-16)27-22(25)18-9-14-21(24-15-18)23(26)28-20-12-7-17(4-2)8-13-20/h5-15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.701 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.48606	SlogP: 4.64474	Reactive groups: 0

Topological Properties
Globularity: 0.0235984	Sterimol/B1: 2.14697	Sterimol/B2: 3.29014	Sterimol/B3: 4.04344
Sterimol/B4: 5.6665	Sterimol/L: 24.5008

Surface and Volume Properties
Accessible surface: 701.051	Positive charged surface: 428.51	Negative charged surface: 272.541	Volume: 367.875
Hydrophobic surface: 568.315	Hydrophilic surface: 132.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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.