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CHEMDIV-ZINC00990690

MMsINC code: MMs00861065

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(c1ccc(cc1)C)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1

InChI:

InChI=1/C21H23NO4/c1-14-6-10-16(11-7-14)26-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(24)25/h6-13,18-19H,2-5H2,1H3,(H,22,23)(H,24,25)/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4486 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.93522	SlogP: 4.61682	Reactive groups: 0

Topological Properties
Globularity: 0.0339972	Sterimol/B1: 3.29836	Sterimol/B2: 3.469	Sterimol/B3: 3.76125
Sterimol/B4: 6.75812	Sterimol/L: 18.6406

Surface and Volume Properties
Accessible surface: 628.885	Positive charged surface: 403.48	Negative charged surface: 225.405	Volume: 341.625
Hydrophobic surface: 527.113	Hydrophilic surface: 101.772

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00861066
CHEMDIV-ZINC00990690