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MMsINC code: MMs01664949

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C(C(=O)Nc1cc(cc(c1)C)C)c1ccccc1)c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.006 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.11683	SlogP: 4.85594	Reactive groups: 0

Topological Properties
Globularity: 0.170975	Sterimol/B1: 2.47797	Sterimol/B2: 5.84368	Sterimol/B3: 6.4358
Sterimol/B4: 7.38605	Sterimol/L: 16.5978

Surface and Volume Properties
Accessible surface: 652.978	Positive charged surface: 384.268	Negative charged surface: 268.709	Volume: 366.625
Hydrophobic surface: 540.68	Hydrophilic surface: 112.298

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01664950
ENAMINE-ZINC06508420