MMsINC Database Search


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MMsINC code: MMs01392108

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H21NO5/c1-3-17(14-7-5-4-6-8-14)20(24)26-13-18(22)21-16-11-9-15(10-12-16)19(23)25-2/h4-12,17H,3,13H2,1-2H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7054 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.92323	SlogP: 3.1487	Reactive groups: 0

Topological Properties
Globularity: 0.0253677	Sterimol/B1: 2.36986	Sterimol/B2: 3.69542	Sterimol/B3: 3.78918
Sterimol/B4: 7.56448	Sterimol/L: 21.2041

Surface and Volume Properties
Accessible surface: 657.835	Positive charged surface: 428.696	Negative charged surface: 229.139	Volume: 342.25
Hydrophobic surface: 521.852	Hydrophilic surface: 135.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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.