MMsINC Database Search


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MMsINC code: MMs01783492

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2ccc(OC)cc2)C1=O

InChI:

InChI=1/C23H21NO5/c1-13-12-28-20-11-21-19(10-18(13)20)14(2)17(23(26)29-21)8-9-22(25)24-15-4-6-16(27-3)7-5-15/h4-7,10-12H,8-9H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.812 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -6.52744	SlogP: 4.86122	Reactive groups: 0

Topological Properties
Globularity: 0.0266491	Sterimol/B1: 2.01134	Sterimol/B2: 2.79939	Sterimol/B3: 4.06076
Sterimol/B4: 7.13058	Sterimol/L: 22.6411

Surface and Volume Properties
Accessible surface: 671.223	Positive charged surface: 403.06	Negative charged surface: 262.357	Volume: 367.625
Hydrophobic surface: 553.546	Hydrophilic surface: 117.677

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.