MMsINC Database Search


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MMsINC code: MMs01444457

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OC(C(=O)Nc1cc(cc(c1)C)C)c1ccccc1)=O

InChI:

InChI=1/C23H21NO4/c1-15-12-16(2)14-19(13-15)24-22(26)21(17-6-4-3-5-7-17)28-23(27)18-8-10-20(25)11-9-18/h3-14,21,25H,1-2H3,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.766 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.11683	SlogP: 4.64134	Reactive groups: 0

Topological Properties
Globularity: 0.129645	Sterimol/B1: 2.51552	Sterimol/B2: 4.19417	Sterimol/B3: 6.60073
Sterimol/B4: 7.41627	Sterimol/L: 17.938

Surface and Volume Properties
Accessible surface: 672.973	Positive charged surface: 388.433	Negative charged surface: 284.54	Volume: 365.625
Hydrophobic surface: 561.53	Hydrophilic surface: 111.443

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.