MMsINC Database Search


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MMsINC code: MMs00211257

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C(=O)C1N(CCC1)C(OCc1ccccc1)=O)CC(=O)c1ccccc1

InChI:

InChI=1/C21H21NO5/c23-19(17-10-5-2-6-11-17)15-26-20(24)18-12-7-13-22(18)21(25)27-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2678 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.56164	SlogP: 3.4801	Reactive groups: 0

Topological Properties
Globularity: 0.0413951	Sterimol/B1: 2.829	Sterimol/B2: 3.03056	Sterimol/B3: 3.92087
Sterimol/B4: 7.7708	Sterimol/L: 20.5751

Surface and Volume Properties
Accessible surface: 680.557	Positive charged surface: 414.615	Negative charged surface: 265.942	Volume: 353
Hydrophobic surface: 583.937	Hydrophilic surface: 96.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.