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MMsINC code: MMs01084096

Type: Ionized
Formula: C₂₅H₂₄NO₄+

SMILES:

O(C(=O)c1ccccc1)C(C([NH2+]Cc1ccccc1)COC(=O)c1ccccc1)=C

InChI:

InChI=1/C25H23NO4/c1-19(30-25(28)22-15-9-4-10-16-22)23(26-17-20-11-5-2-6-12-20)18-29-24(27)21-13-7-3-8-14-21/h2-16,23,26H,1,17-18H2/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7314 kcal/mol

Physical Properties
Molecular Weight: 402.47 g/mol	logS: -5.92338	SlogP: 3.6127	Reactive groups: 1

Topological Properties
Globularity: 0.206636	Sterimol/B1: 2.18148	Sterimol/B2: 5.61469	Sterimol/B3: 7.68331
Sterimol/B4: 8.5477	Sterimol/L: 17.1692

Surface and Volume Properties
Accessible surface: 723.516	Positive charged surface: 402.794	Negative charged surface: 320.722	Volume: 405.125
Hydrophobic surface: 639.263	Hydrophilic surface: 84.253

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

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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Parent related molecule:

MMs01084095
CHEMSTAR-ZINC03146403