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CHEMDIV-ZINC01913334

MMsINC code: MMs00869413

Type: Ionized
Formula: C₃₀H₂₆NO₃+

SMILES:

O1C=C(C(=O)c2c1c(C[NH+](Cc1ccccc1)Cc1ccccc1)c(O)cc2)c1ccccc1

InChI:

InChI=1/C30H25NO3/c32-28-17-16-25-29(33)27(24-14-8-3-9-15-24)21-34-30(25)26(28)20-31(18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23/h1-17,21,32H,18-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4701 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 448.542 g/mol	logS: -7.28019	SlogP: 5.5929	Reactive groups: 1

Topological Properties
Globularity: 0.117728	Sterimol/B1: 2.097	Sterimol/B2: 4.25485	Sterimol/B3: 5.39008
Sterimol/B4: 10.6204	Sterimol/L: 18.7372

Surface and Volume Properties
Accessible surface: 754.049	Positive charged surface: 437.751	Negative charged surface: 316.298	Volume: 451.625
Hydrophobic surface: 691.552	Hydrophilic surface: 62.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00869412
CHEMDIV-ZINC01913334