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MAYBRIDGE-ZINC02564736

MMsINC code: MMs02159759

Type: Ionized
Formula: C₁₈H₂₃N₂O₇-

SMILES:

O(Cc1ccc(cc1)CC(=O)[O-])C(=O)C(NC(OC(C)(C)C)=O)CC(=O)N

InChI:

InChI=1/C18H24N2O7/c1-18(2,3)27-17(25)20-13(9-14(19)21)16(24)26-10-12-6-4-11(5-7-12)8-15(22)23/h4-7,13H,8-10H2,1-3H3,(H2,19,21)(H,20,25)(H,22,23)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6298 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.389 g/mol	logS: -3.44943	SlogP: 0.05727	Reactive groups: 0

Topological Properties
Globularity: 0.0694166	Sterimol/B1: 2.39843	Sterimol/B2: 3.59168	Sterimol/B3: 4.3899
Sterimol/B4: 9.93078	Sterimol/L: 18.7144

Surface and Volume Properties
Accessible surface: 687.913	Positive charged surface: 415.74	Negative charged surface: 272.174	Volume: 352.125
Hydrophobic surface: 379.597	Hydrophilic surface: 308.316

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:

MMs02159758
MAYBRIDGE-ZINC02564736