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PHARMEK-ZINC04333567

MMsINC code: MMs02624740

Type: Ionized
Formula: C₂₃H₂₃N₂O₅-

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCCC(=O)[O-])C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H24N2O5/c1-24(2)17-12-10-15(11-13-17)20-19(21(28)16-7-4-3-5-8-16)22(29)23(30)25(20)14-6-9-18(26)27/h3-5,7-8,10-13,20,29H,6,9,14H2,1-2H3,(H,26,27)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2843 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.446 g/mol	logS: -4.12999	SlogP: 1.9565	Reactive groups: 1

Topological Properties
Globularity: 0.372191	Sterimol/B1: 3.85753	Sterimol/B2: 4.27825	Sterimol/B3: 7.12505
Sterimol/B4: 7.85056	Sterimol/L: 14.0995

Surface and Volume Properties
Accessible surface: 672.989	Positive charged surface: 428.422	Negative charged surface: 244.567	Volume: 390.75
Hydrophobic surface: 465.127	Hydrophilic surface: 207.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02624736
PHARMEK-ZINC04333567