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NCID-ZINC01576019

MMsINC code: MMs02234646

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C18H26N2O5/c1-4-8-14(16(21)20-15(12(2)3)17(22)23)19-18(24)25-11-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,4,8,11H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2996 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -3.55119	SlogP: 2.5733	Reactive groups: 0

Topological Properties
Globularity: 0.0414468	Sterimol/B1: 2.07736	Sterimol/B2: 3.36549	Sterimol/B3: 3.43933
Sterimol/B4: 9.56308	Sterimol/L: 18.4221

Surface and Volume Properties
Accessible surface: 644.784	Positive charged surface: 422.464	Negative charged surface: 222.32	Volume: 342.75
Hydrophobic surface: 430.049	Hydrophilic surface: 214.735

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02234647
NCID-ZINC01576019