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MMsINC code: MMs01903812

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1cc(ccc1)C1N(CCc2ccccc2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C21H21NO4/c1-14(23)18-19(16-9-6-10-17(13-16)26-2)22(21(25)20(18)24)12-11-15-7-4-3-5-8-15/h3-10,13,18-19H,11-12H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7858 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.88015	SlogP: 2.69097	Reactive groups: 0

Topological Properties
Globularity: 0.147808	Sterimol/B1: 2.35869	Sterimol/B2: 2.47222	Sterimol/B3: 5.89617
Sterimol/B4: 10.0275	Sterimol/L: 14.2348

Surface and Volume Properties
Accessible surface: 617.163	Positive charged surface: 362.024	Negative charged surface: 255.139	Volume: 341
Hydrophobic surface: 504.051	Hydrophilic surface: 113.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01903814
IBS-ZINC04870864