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PUBCHEM-ZINC02935924

MMsINC code: MMs02962457

Type: Ionized
Formula: C₂₇H₁₇N₂O₄-

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccccc3-c3ccccc3C(=O)[O-])cc1)cccc2

InChI:

InChI=1/C27H18N2O4/c30-25(21-9-3-1-7-19(21)20-8-2-4-10-22(20)27(31)32)28-18-15-13-17(14-16-18)26-29-23-11-5-6-12-24(23)33-26/h1-16H,(H,28,30)(H,31,32)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2459 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 433.443 g/mol	logS: -9.32677	SlogP: 4.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0760431	Sterimol/B1: 3.60553	Sterimol/B2: 3.9863	Sterimol/B3: 5.23663
Sterimol/B4: 7.96644	Sterimol/L: 19.924

Surface and Volume Properties
Accessible surface: 700.524	Positive charged surface: 354.878	Negative charged surface: 345.647	Volume: 403.625
Hydrophobic surface: 583.083	Hydrophilic surface: 117.441

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

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Parent related molecule:

MMs02962456
PUBCHEM-ZINC02935924