MMsINC Database Search


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MMsINC code: MMs00423971

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CCCN1c2c(cccc2)C(O)(CC(=O)C)C1=O)c1ccccc1C

InChI:

InChI=1/C21H23NO4/c1-15-8-3-6-11-19(15)26-13-7-12-22-18-10-5-4-9-17(18)21(25,20(22)24)14-16(2)23/h3-6,8-11,25H,7,12-14H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4461 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -3.82843	SlogP: 3.28892	Reactive groups: 1

Topological Properties
Globularity: 0.0995807	Sterimol/B1: 2.29157	Sterimol/B2: 4.56933	Sterimol/B3: 5.95719
Sterimol/B4: 7.43085	Sterimol/L: 16.5851

Surface and Volume Properties
Accessible surface: 639.224	Positive charged surface: 397.733	Negative charged surface: 241.491	Volume: 346.875
Hydrophobic surface: 558.88	Hydrophilic surface: 80.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.