MMsINC Database Search


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MMsINC code: MMs00353223

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O1c2cc(O)c(cc2C=C(C(=O)Nc2ccc(cc2)C)C1=O)CCCCCC

InChI:

InChI=1/C23H25NO4/c1-3-4-5-6-7-16-12-17-13-19(23(27)28-21(17)14-20(16)25)22(26)24-18-10-8-15(2)9-11-18/h8-14,25H,3-7H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2026 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -7.62556	SlogP: 4.76449	Reactive groups: 0

Topological Properties
Globularity: 0.0335898	Sterimol/B1: 2.27421	Sterimol/B2: 2.47803	Sterimol/B3: 4.83809
Sterimol/B4: 7.96245	Sterimol/L: 22.8688

Surface and Volume Properties
Accessible surface: 694.74	Positive charged surface: 440.247	Negative charged surface: 254.492	Volume: 375.25
Hydrophobic surface: 545.934	Hydrophilic surface: 148.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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.