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MMsINC code: MMs00883690

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(C(=O)c1ccc(-n2c(ccc2CCC(O)=O)-c2ccccc2)cc1)C

InChI:

InChI=1/C21H19NO4/c1-26-21(25)16-7-9-17(10-8-16)22-18(12-14-20(23)24)11-13-19(22)15-5-3-2-4-6-15/h2-11,13H,12,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0513 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.38859	SlogP: 3.94807	Reactive groups: 0

Topological Properties
Globularity: 0.105154	Sterimol/B1: 3.35734	Sterimol/B2: 4.04979	Sterimol/B3: 5.93419
Sterimol/B4: 9.03267	Sterimol/L: 14.4324

Surface and Volume Properties
Accessible surface: 611.32	Positive charged surface: 379.065	Negative charged surface: 232.255	Volume: 336.75
Hydrophobic surface: 464.945	Hydrophilic surface: 146.375

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

MMs00883691
CHEMDIV-ZINC02621727