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OAKWOOD-ZINC02386814

MMsINC code: MMs02543544

Type: Ionized
Formula: C₂₁H₂₁N₂O₅-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC(=O)N)CC(=O)[O-]

InChI:

InChI=1/C21H22N2O5/c22-19(24)10-9-13(11-20(25)26)23-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18H,9-12H2,(H2,22,24)(H,23,27)(H,25,26)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5926 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.5931	SlogP: 1.2992	Reactive groups: 0

Topological Properties
Globularity: 0.0358228	Sterimol/B1: 3.01564	Sterimol/B2: 3.26878	Sterimol/B3: 3.45325
Sterimol/B4: 8.44502	Sterimol/L: 16.0169

Surface and Volume Properties
Accessible surface: 644.912	Positive charged surface: 367.245	Negative charged surface: 267.82	Volume: 359.875
Hydrophobic surface: 418.048	Hydrophilic surface: 226.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02543543
OAKWOOD-ZINC02386814