MMsINC Database Search


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MMsINC code: MMs01564621

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

Oc1c(cccc1C)C(OC(C(=O)Nc1ccccc1-c1ccccc1)C)=O

InChI:

InChI=1/C23H21NO4/c1-15-9-8-13-19(21(15)25)23(27)28-16(2)22(26)24-20-14-7-6-12-18(20)17-10-4-3-5-11-17/h3-14,16,25H,1-2H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.687 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.31515	SlogP: 4.55162	Reactive groups: 0

Topological Properties
Globularity: 0.0419544	Sterimol/B1: 2.4888	Sterimol/B2: 4.73439	Sterimol/B3: 4.98696
Sterimol/B4: 7.25471	Sterimol/L: 18.049

Surface and Volume Properties
Accessible surface: 666.177	Positive charged surface: 380.871	Negative charged surface: 281.77	Volume: 366.625
Hydrophobic surface: 563.231	Hydrophilic surface: 102.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.