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MMsINC code: MMs03212885

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C(Nc1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-25-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)22-19-10-6-5-9-18(19)21(23)24/h2-14,20,22H,1H3,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.26 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -4.73692	SlogP: 4.6904	Reactive groups: 0

Topological Properties
Globularity: 0.212488	Sterimol/B1: 4.00449	Sterimol/B2: 4.40818	Sterimol/B3: 4.75464
Sterimol/B4: 8.03797	Sterimol/L: 15.8661

Surface and Volume Properties
Accessible surface: 592.674	Positive charged surface: 357.827	Negative charged surface: 234.847	Volume: 328.25
Hydrophobic surface: 498.623	Hydrophilic surface: 94.051

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03212886
PUBCHEM-ZINC05141244