MMsINC Database Search


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MMsINC code: MMs01584306

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

Oc1ccccc1C(OC(C(=O)Nc1cc(ccc1C)C)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.077 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.80338	SlogP: 4.64134	Reactive groups: 0

Topological Properties
Globularity: 0.0912108	Sterimol/B1: 1.969	Sterimol/B2: 4.21762	Sterimol/B3: 4.57511
Sterimol/B4: 10.8999	Sterimol/L: 16.6522

Surface and Volume Properties
Accessible surface: 656.56	Positive charged surface: 379.683	Negative charged surface: 276.877	Volume: 366.25
Hydrophobic surface: 566.774	Hydrophilic surface: 89.786

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.