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MMsINC code: MMs03070346

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(O)=O)c1CC(O)=O

InChI:

InChI=1/C24H19NO5/c26-22(27)13-20-19-12-17(24(28)29)9-10-21(19)25-23(20)16-7-4-8-18(11-16)30-14-15-5-2-1-3-6-15/h1-12,25H,13-14H2,(H,26,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9413 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -5.88851	SlogP: 5.00557	Reactive groups: 0

Topological Properties
Globularity: 0.0662504	Sterimol/B1: 3.1952	Sterimol/B2: 3.27651	Sterimol/B3: 5.02254
Sterimol/B4: 7.27935	Sterimol/L: 20.2848

Surface and Volume Properties
Accessible surface: 687.774	Positive charged surface: 380.081	Negative charged surface: 304.229	Volume: 375.25
Hydrophobic surface: 471.945	Hydrophilic surface: 215.829

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03070347
PUBCHEM-ZINC03752624