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PUBCHEM-ZINC02386626

MMsINC code: MMs02886528

Type: Ionized
Formula: C₂₃H₂₄NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1CCC(CC1)CC(=O)[O-]

InChI:

InChI=1/C23H25NO4/c25-22(26)13-15-9-11-16(12-10-15)24-23(27)28-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,15-16,21H,9-14H2,(H,24,27)(H,25,26)/p-1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2584 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -5.2631	SlogP: 3.2239	Reactive groups: 0

Topological Properties
Globularity: 0.0467998	Sterimol/B1: 3.28747	Sterimol/B2: 3.57131	Sterimol/B3: 3.85334
Sterimol/B4: 7.20458	Sterimol/L: 18.6216

Surface and Volume Properties
Accessible surface: 661.358	Positive charged surface: 390.474	Negative charged surface: 261.354	Volume: 369.25
Hydrophobic surface: 526.625	Hydrophilic surface: 134.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02886527
PUBCHEM-ZINC02386626