MMsINC Database Search


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MMsINC code: MMs01795605

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2cc(C)c(cc2)C)C1=O

InChI:

InChI=1/C24H23NO4/c1-13-5-6-17(9-14(13)2)25-23(26)8-7-18-16(4)20-10-19-15(3)12-28-21(19)11-22(20)29-24(18)27/h5-6,9-12H,7-8H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.273 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -7.4249	SlogP: 5.46946	Reactive groups: 0

Topological Properties
Globularity: 0.030965	Sterimol/B1: 2.97238	Sterimol/B2: 3.17319	Sterimol/B3: 4.20728
Sterimol/B4: 6.219	Sterimol/L: 21.3217

Surface and Volume Properties
Accessible surface: 679.094	Positive charged surface: 390.105	Negative charged surface: 283.178	Volume: 375.875
Hydrophobic surface: 572.306	Hydrophilic surface: 106.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.