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MMsINC code: MMs02484676

Type: Ionized
Formula: C₂₅H₂₄NO₅+

SMILES:

O(CC[NH+](Cc1ccccc1)CCO)c1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1

InChI:

InChI=1/C25H23NO5/c27-14-12-26(16-17-6-2-1-3-7-17)13-15-31-21-11-10-20(28)22-23(21)25(30)19-9-5-4-8-18(19)24(22)29/h1-11,27-28H,12-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8495 kcal/mol

Physical Properties
Molecular Weight: 418.469 g/mol	logS: -5.01229	SlogP: 1.8902	Reactive groups: 0

Topological Properties
Globularity: 0.323829	Sterimol/B1: 2.53851	Sterimol/B2: 5.28826	Sterimol/B3: 7.17896
Sterimol/B4: 8.82465	Sterimol/L: 14.3291

Surface and Volume Properties
Accessible surface: 619.097	Positive charged surface: 401.671	Negative charged surface: 217.425	Volume: 400.125
Hydrophobic surface: 508.842	Hydrophilic surface: 110.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02484675
NCID-ZINC05663848