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PUBCHEM-ZINC02562459

MMsINC code: MMs02901561

Type: Ionized
Formula: C₂₂H₂₄NO₄-

SMILES:

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

InChI:

InChI=1/C22H25NO4/c1-14(2)11-12-20(21(24)25)23-22(26)27-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5484 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -6.42357	SlogP: 3.0798	Reactive groups: 0

Topological Properties
Globularity: 0.0253944	Sterimol/B1: 3.08657	Sterimol/B2: 3.35299	Sterimol/B3: 5.41733
Sterimol/B4: 6.55012	Sterimol/L: 17.1854

Surface and Volume Properties
Accessible surface: 663.982	Positive charged surface: 385.193	Negative charged surface: 269.909	Volume: 363.5
Hydrophobic surface: 503.319	Hydrophilic surface: 160.663

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:

MMs02901560
PUBCHEM-ZINC02562459