MMsINC Database Search


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MMsINC code: MMs01783581

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2cccc(C)c2C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.551 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -7.11145	SlogP: 5.46946	Reactive groups: 0

Topological Properties
Globularity: 0.0466877	Sterimol/B1: 2.98369	Sterimol/B2: 4.42476	Sterimol/B3: 4.5754
Sterimol/B4: 4.97548	Sterimol/L: 21.051

Surface and Volume Properties
Accessible surface: 665.708	Positive charged surface: 379.752	Negative charged surface: 280.163	Volume: 379
Hydrophobic surface: 567.476	Hydrophilic surface: 98.232

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.