MMsINC Database Search


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MMsINC code: MMs01493580

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C)c1ccccc1C(OC(C(=O)Nc1ccc(cc1)C)c1ccccc1)=O

InChI:

InChI=1/C23H21NO4/c1-16-12-14-18(15-13-16)24-22(25)21(17-8-4-3-5-9-17)28-23(26)19-10-6-7-11-20(19)27-2/h3-15,21H,1-2H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.87 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.05524	SlogP: 4.63592	Reactive groups: 0

Topological Properties
Globularity: 0.0899419	Sterimol/B1: 2.60674	Sterimol/B2: 4.49158	Sterimol/B3: 4.53777
Sterimol/B4: 9.20397	Sterimol/L: 17.9522

Surface and Volume Properties
Accessible surface: 676.245	Positive charged surface: 414.15	Negative charged surface: 262.095	Volume: 368.75
Hydrophobic surface: 618.648	Hydrophilic surface: 57.597

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.