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MMsINC code: MMs01827164

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

OC(=O)Cc1cc2c3cc(ccc3n(c2cc1)CCC(C)C)CC(O)=O

InChI:

InChI=1/C21H23NO4/c1-13(2)7-8-22-18-5-3-14(11-20(23)24)9-16(18)17-10-15(12-21(25)26)4-6-19(17)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5405 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.03663	SlogP: 4.36114	Reactive groups: 0

Topological Properties
Globularity: 0.0909576	Sterimol/B1: 2.12353	Sterimol/B2: 3.89482	Sterimol/B3: 4.67972
Sterimol/B4: 10.0593	Sterimol/L: 15.5087

Surface and Volume Properties
Accessible surface: 628.105	Positive charged surface: 393.98	Negative charged surface: 222.142	Volume: 345.125
Hydrophobic surface: 402.136	Hydrophilic surface: 225.969

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01827165
IBS-ZINC02299560