MMsINC Database Search


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MMsINC code: MMs00180766

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC)c1c2c(cccc2)c(cc1)\C=C(\NC(=O)c1ccccc1)/C(OC)=O

InChI:

InChI=1/C23H21NO4/c1-3-28-21-14-13-17(18-11-7-8-12-19(18)21)15-20(23(26)27-2)24-22(25)16-9-5-4-6-10-16/h4-15H,3H2,1-2H3,(H,24,25)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.006 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.53392	SlogP: 4.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0466229	Sterimol/B1: 2.59569	Sterimol/B2: 3.05596	Sterimol/B3: 5.20456
Sterimol/B4: 8.13425	Sterimol/L: 19.1713

Surface and Volume Properties
Accessible surface: 658.325	Positive charged surface: 401.103	Negative charged surface: 247.982	Volume: 364.875
Hydrophobic surface: 576.969	Hydrophilic surface: 81.356

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.