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PUBCHEM-ZINC06547860

MMsINC code: MMs03791035

Type: Ionized
Formula: C₂₅H₂₂NO₃-

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C25H23NO3/c1-26-16-23(21-12-5-6-13-24(21)26)22(15-25(27)28)19-10-7-11-20(14-19)29-17-18-8-3-2-4-9-18/h2-14,16,22H,15,17H2,1H3,(H,27,28)/p-1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0624 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -5.20277	SlogP: 4.6548	Reactive groups: 0

Topological Properties
Globularity: 0.118218	Sterimol/B1: 2.76975	Sterimol/B2: 5.47263	Sterimol/B3: 5.78519
Sterimol/B4: 7.10392	Sterimol/L: 17.4576

Surface and Volume Properties
Accessible surface: 684.265	Positive charged surface: 389.417	Negative charged surface: 292.308	Volume: 386.75
Hydrophobic surface: 583.273	Hydrophilic surface: 100.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03791034
PUBCHEM-ZINC06547860