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NCID-ZINC01661379

MMsINC code: MMs02298507

Type: Ionized
Formula: C₂₁H₂₄NO₅-

SMILES:

O(C(OCC)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)[O-])CC

InChI:

InChI=1/C21H25NO5/c1-3-26-21(27-4-2)18(20(24)25)22-19(23)17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-18,21H,3-4H2,1-2H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.425 g/mol	logS: -4.31166	SlogP: 1.4523	Reactive groups: 0

Topological Properties
Globularity: 0.309114	Sterimol/B1: 2.51078	Sterimol/B2: 4.13793	Sterimol/B3: 7.44241
Sterimol/B4: 7.84803	Sterimol/L: 13.3872

Surface and Volume Properties
Accessible surface: 671.193	Positive charged surface: 403.444	Negative charged surface: 267.749	Volume: 368.75
Hydrophobic surface: 535.283	Hydrophilic surface: 135.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02298506
NCID-ZINC01661379