MMsINC Database Search


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MMsINC code: MMs01470708

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H21NO5/c1-3-14-5-7-15(8-6-14)20(24)26-13-18(22)21-17-11-9-16(10-12-17)19(23)25-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7845 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.46112	SlogP: 3.22117	Reactive groups: 0

Topological Properties
Globularity: 0.0169402	Sterimol/B1: 2.15173	Sterimol/B2: 3.21406	Sterimol/B3: 4.29749
Sterimol/B4: 7.0894	Sterimol/L: 21.0315

Surface and Volume Properties
Accessible surface: 670.99	Positive charged surface: 423.427	Negative charged surface: 247.563	Volume: 342.625
Hydrophobic surface: 504.476	Hydrophilic surface: 166.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.