MMsINC Database Search


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MMsINC code: MMs01629305

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-24-19-13-10-17(14-20(19)25-2)21(23)22-18-11-8-16(9-12-18)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.925 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.88201	SlogP: 4.6231	Reactive groups: 0

Topological Properties
Globularity: 0.0140024	Sterimol/B1: 2.16859	Sterimol/B2: 2.4416	Sterimol/B3: 3.48352
Sterimol/B4: 7.33111	Sterimol/L: 20.2979

Surface and Volume Properties
Accessible surface: 610.804	Positive charged surface: 379.508	Negative charged surface: 221.013	Volume: 328.5
Hydrophobic surface: 556.614	Hydrophilic surface: 54.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.