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ACROSORGANICS-ZINC02243689

MMsINC code: MMs00013303

Type: Ionized
Formula: C₂₄H₂₀NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C24H21NO4/c26-23(27)14-22(16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.212 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.427 g/mol	logS: -5.99875	SlogP: 3.5019	Reactive groups: 0

Topological Properties
Globularity: 0.0407652	Sterimol/B1: 3.40773	Sterimol/B2: 3.85809	Sterimol/B3: 3.96109
Sterimol/B4: 7.48154	Sterimol/L: 17.3758

Surface and Volume Properties
Accessible surface: 671.248	Positive charged surface: 348.594	Negative charged surface: 312.154	Volume: 374.25
Hydrophobic surface: 540.103	Hydrophilic surface: 131.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00013302
ACROSORGANICS-ZINC02243689