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CHEMBLOCK-ZINC03624688

MMsINC code: MMs00538745

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)C(CC)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C21H25NO4/c1-3-18(15-8-6-5-7-9-15)21(25)22-19(14-20(23)24)16-10-12-17(13-11-16)26-4-2/h5-13,18-19H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)/p-1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7523 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -4.59317	SlogP: 2.6719	Reactive groups: 0

Topological Properties
Globularity: 0.157142	Sterimol/B1: 2.64038	Sterimol/B2: 5.11696	Sterimol/B3: 5.98534
Sterimol/B4: 8.17318	Sterimol/L: 15.9522

Surface and Volume Properties
Accessible surface: 638.554	Positive charged surface: 405.178	Negative charged surface: 233.376	Volume: 355.875
Hydrophobic surface: 484.39	Hydrophilic surface: 154.164

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00538744
CHEMBLOCK-ZINC03624688