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NCID-ZINC01576173

MMsINC code: MMs02234784

Type: Ionized
Formula: C₁₈H₂₁N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C18H22N2O5/c21-16(19-10-5-9-15(19)17(22)23)14-8-4-11-20(14)18(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,22,23)/p-1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4882 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 345.375 g/mol	logS: -2.92947	SlogP: 0.7949	Reactive groups: 0

Topological Properties
Globularity: 0.0631463	Sterimol/B1: 3.05395	Sterimol/B2: 3.83973	Sterimol/B3: 4.98113
Sterimol/B4: 5.65729	Sterimol/L: 17.4686

Surface and Volume Properties
Accessible surface: 607.787	Positive charged surface: 386.709	Negative charged surface: 221.078	Volume: 325.125
Hydrophobic surface: 479.123	Hydrophilic surface: 128.664

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

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:

MMs02234783
NCID-ZINC01576173