MMsINC Database Search


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MMsINC code: MMs01470046

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C25H21NO5/c1-16(27)18-12-14-22(15-13-18)26-24(29)17(2)31-25(30)21-10-8-20(9-11-21)23(28)19-6-4-3-5-7-19/h3-15,17H,1-2H3,(H,26,29)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.347 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.47533	SlogP: 4.3042	Reactive groups: 0

Topological Properties
Globularity: 0.0456865	Sterimol/B1: 2.25118	Sterimol/B2: 2.80589	Sterimol/B3: 5.21213
Sterimol/B4: 8.84771	Sterimol/L: 20.7444

Surface and Volume Properties
Accessible surface: 722.848	Positive charged surface: 388.727	Negative charged surface: 334.121	Volume: 396
Hydrophobic surface: 558.823	Hydrophilic surface: 164.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.